REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3oyd_1_A DATA FIRST_RESID 8 DATA SEQUENCE LDAELDQLLQ GHYIKGYPKQ YTYFLEDGKV KVSRPEGVKI IPPQSDRQKI DATA SEQUENCE VLQAHNLAHT GREATLLKIA NLYWWPNMRK DVVKQLGRCQ QCLITNASNK DATA SEQUENCE ASGPILRPDR PQKPFDKFFI DYIGPLPPSQ GYLYVLVVVD GMTGFTWLYP DATA SEQUENCE TKAPSTSATV KSLNVLTSIA IPKVIHSDQG AAFTSSTFAE WAKERGIHLE DATA SEQUENCE FSTPYHPQSS GKVERKNSDI KRLLTKLLVG RPTKWYDLLP VVQLALNNTY DATA SEQUENCE SPVLKYTPHQ LLFGIDSNTP FANQDTLDLT REEELSLLQE IRTSLYHPST DATA SEQUENCE PPASSRSWSP VVGQLVQERV ARPASLRPRW HKPSTVLKVL NPRTVVILDH DATA SEQUENCE LGNNRTVSID NLKPTSHQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.825 176.870 -0.074 0.000 1.165 8 L CA 0.000 54.789 54.840 -0.085 0.000 0.813 8 L CB 0.000 42.010 42.059 -0.082 0.000 0.961 9 D N 0.399 120.761 120.400 -0.063 0.000 2.162 9 D HA 0.197 4.838 4.640 0.001 0.000 0.203 9 D C 2.128 178.396 176.300 -0.054 0.000 0.967 9 D CA 1.633 55.601 54.000 -0.054 0.000 0.840 9 D CB 0.312 41.087 40.800 -0.042 0.000 0.972 9 D HN 0.802 nan 8.370 nan 0.000 0.482 10 A N 1.547 124.335 122.820 -0.053 0.000 1.858 10 A HA -0.213 4.107 4.320 0.001 0.000 0.216 10 A C 2.124 179.665 177.584 -0.071 0.000 1.190 10 A CA 1.405 53.411 52.037 -0.052 0.000 0.617 10 A CB -0.605 18.368 19.000 -0.045 0.000 0.827 10 A HN 0.123 nan 8.150 nan 0.000 0.443 11 E N -0.813 119.334 120.200 -0.088 0.000 2.058 11 E HA -0.209 4.142 4.350 0.001 0.000 0.194 11 E C 1.816 178.292 176.600 -0.207 0.000 0.997 11 E CA 1.333 57.652 56.400 -0.135 0.000 0.801 11 E CB -0.218 29.413 29.700 -0.115 0.000 0.746 11 E HN 0.408 nan 8.360 nan 0.000 0.450 12 L N 1.250 122.365 121.223 -0.179 0.000 2.201 12 L HA -0.158 4.182 4.340 0.001 0.000 0.212 12 L C 1.919 178.707 176.870 -0.137 0.000 1.105 12 L CA 1.431 56.154 54.840 -0.195 0.000 0.775 12 L CB -0.515 41.476 42.059 -0.113 0.000 0.913 12 L HN 0.098 nan 8.230 nan 0.000 0.440 13 D N -0.650 119.695 120.400 -0.091 0.000 2.075 13 D HA -0.201 4.440 4.640 0.001 0.000 0.196 13 D C 2.103 178.381 176.300 -0.037 0.000 0.985 13 D CA 1.064 55.035 54.000 -0.049 0.000 0.834 13 D CB 0.174 40.956 40.800 -0.029 0.000 0.987 13 D HN 0.246 nan 8.370 nan 0.000 0.452 14 Q N -0.088 119.692 119.800 -0.033 0.000 2.197 14 Q HA -0.153 4.187 4.340 0.001 0.000 0.207 14 Q C 2.082 178.080 176.000 -0.004 0.000 0.984 14 Q CA 0.767 56.592 55.803 0.037 0.000 0.869 14 Q CB -0.199 28.544 28.738 0.007 0.000 0.906 14 Q HN 0.229 nan 8.270 nan 0.000 0.426 15 L N -0.545 120.590 121.223 -0.147 0.000 2.027 15 L HA -0.120 4.220 4.340 0.001 0.000 0.206 15 L C 1.763 178.563 176.870 -0.117 0.000 1.074 15 L CA 1.472 56.161 54.840 -0.251 0.000 0.745 15 L CB -0.269 41.476 42.059 -0.524 0.000 0.898 15 L HN 0.247 nan 8.230 nan 0.000 0.433 16 L N -0.406 120.776 121.223 -0.067 0.000 2.083 16 L HA -0.228 4.113 4.340 0.001 0.000 0.209 16 L C 2.197 179.071 176.870 0.006 0.000 1.083 16 L CA 1.509 56.355 54.840 0.010 0.000 0.752 16 L CB -0.542 41.526 42.059 0.015 0.000 0.899 16 L HN 0.518 nan 8.230 nan 0.000 0.433 17 Q N -0.067 119.711 119.800 -0.036 0.000 2.291 17 Q HA 0.105 4.446 4.340 0.001 0.000 0.211 17 Q C 1.077 176.927 176.000 -0.249 0.000 0.925 17 Q CA 0.573 56.314 55.803 -0.102 0.000 0.949 17 Q CB 0.023 28.715 28.738 -0.076 0.000 1.015 17 Q HN 0.390 nan 8.270 nan 0.000 0.477 18 G N 0.748 109.473 108.800 -0.125 0.000 2.162 18 G HA2 -0.309 3.651 3.960 0.001 0.000 0.260 18 G HA3 -0.309 3.651 3.960 0.001 0.000 0.260 18 G C -0.252 174.601 174.900 -0.077 0.000 0.976 18 G CA 0.508 45.560 45.100 -0.080 0.000 0.655 18 G HN 0.702 nan 8.290 nan 0.000 0.533 19 H N -1.441 117.658 119.070 0.049 0.000 2.603 19 H HA 0.483 5.039 4.556 0.001 0.000 0.370 19 H C 0.033 175.414 175.328 0.089 0.000 1.225 19 H CA -0.178 55.910 56.048 0.065 0.000 1.410 19 H CB 0.626 30.404 29.762 0.027 0.000 1.495 19 H HN 0.247 nan 8.280 nan 0.000 0.602 20 Y N 1.604 122.003 120.300 0.164 0.000 2.350 20 Y HA 0.315 4.865 4.550 0.001 0.000 0.340 20 Y C -1.246 174.700 175.900 0.075 0.000 1.006 20 Y CA -0.802 57.362 58.100 0.107 0.000 1.166 20 Y CB -0.062 38.464 38.460 0.110 0.000 1.168 20 Y HN 0.371 nan 8.280 nan 0.000 0.502 21 I N 6.449 126.664 120.570 -0.592 0.000 2.404 21 I HA 0.250 4.420 4.170 0.001 0.000 0.293 21 I C -0.269 175.426 176.117 -0.704 0.000 0.992 21 I CA -0.888 60.106 61.300 -0.510 0.000 1.149 21 I CB 1.570 39.386 38.000 -0.306 0.000 1.315 21 I HN 0.503 nan 8.210 nan 0.000 0.446 22 K N 4.572 124.697 120.400 -0.457 0.000 2.472 22 K HA 0.208 4.529 4.320 0.001 0.000 0.280 22 K C 1.037 177.632 176.600 -0.009 0.000 1.028 22 K CA 1.176 57.341 56.287 -0.203 0.000 1.045 22 K CB -0.010 32.501 32.500 0.019 0.000 0.902 22 K HN 0.945 nan 8.250 nan 0.000 0.478 23 G N 3.548 112.397 108.800 0.082 0.000 2.176 23 G HA2 -0.275 3.686 3.960 0.001 0.000 0.253 23 G HA3 -0.275 3.686 3.960 0.001 0.000 0.253 23 G C -0.636 174.301 174.900 0.061 0.000 0.979 23 G CA 0.174 45.315 45.100 0.069 0.000 0.641 23 G HN 0.648 nan 8.290 nan 0.000 0.530 24 Y N 1.787 122.186 120.300 0.165 0.000 2.587 24 Y HA 0.455 5.005 4.550 0.001 0.000 0.328 24 Y C -1.803 174.350 175.900 0.422 0.000 0.980 24 Y CA -2.262 56.035 58.100 0.327 0.000 1.272 24 Y CB 1.556 40.025 38.460 0.015 0.000 1.094 24 Y HN 0.006 nan 8.280 nan 0.000 0.503 25 P HA 0.017 nan 4.420 nan 0.000 0.264 25 P C 0.568 178.191 177.300 0.538 0.000 1.193 25 P CA 0.189 63.604 63.100 0.525 0.000 0.763 25 P CB 0.964 32.946 31.700 0.471 0.000 0.810 26 K N 3.220 123.869 120.400 0.416 0.000 2.211 26 K HA -0.173 4.147 4.320 0.001 0.000 0.203 26 K C 1.863 178.564 176.600 0.168 0.000 1.050 26 K CA 1.988 58.485 56.287 0.350 0.000 0.945 26 K CB -1.315 31.324 32.500 0.233 0.000 0.732 26 K HN 0.788 nan 8.250 nan 0.000 0.451 27 Q N -1.417 118.373 119.800 -0.018 0.000 2.515 27 Q HA 0.038 4.378 4.340 0.001 0.000 0.212 27 Q C -0.477 175.267 176.000 -0.427 0.000 0.970 27 Q CA 0.165 55.824 55.803 -0.240 0.000 0.941 27 Q CB -0.486 28.041 28.738 -0.351 0.000 0.998 27 Q HN 0.648 nan 8.270 nan 0.000 0.518 28 Y N 1.225 121.468 120.300 -0.096 0.000 2.420 28 Y HA 0.331 4.881 4.550 0.001 0.000 0.334 28 Y C 0.194 175.852 175.900 -0.404 0.000 1.094 28 Y CA -1.193 56.729 58.100 -0.297 0.000 1.126 28 Y CB 1.751 39.914 38.460 -0.495 0.000 1.217 28 Y HN -0.027 nan 8.280 nan 0.000 0.462 29 T N -0.368 114.111 114.554 -0.126 0.000 2.743 29 T HA 0.449 4.800 4.350 0.001 0.000 0.293 29 T C -1.068 173.587 174.700 -0.074 0.000 0.945 29 T CA -0.673 61.401 62.100 -0.044 0.000 1.030 29 T CB -0.239 68.666 68.868 0.062 0.000 0.912 29 T HN 0.362 nan 8.240 nan 0.000 0.483 30 Y N 3.973 124.383 120.300 0.183 0.000 2.353 30 Y HA 0.536 5.086 4.550 0.001 0.000 0.340 30 Y C 0.164 176.157 175.900 0.155 0.000 0.972 30 Y CA -1.523 56.639 58.100 0.104 0.000 1.157 30 Y CB 0.412 38.901 38.460 0.048 0.000 1.157 30 Y HN 0.788 nan 8.280 nan 0.000 0.495 31 F N 0.862 120.899 119.950 0.145 0.000 2.746 31 F HA 0.874 5.401 4.527 0.001 0.000 0.378 31 F C -1.634 174.218 175.800 0.086 0.000 1.165 31 F CA -1.721 56.334 58.000 0.092 0.000 1.089 31 F CB 1.055 40.085 39.000 0.051 0.000 1.439 31 F HN 0.257 nan 8.300 nan 0.000 0.516 32 L N 0.470 121.874 121.223 0.301 0.000 2.354 32 L HA 0.637 4.977 4.340 0.001 0.000 0.269 32 L C -1.359 175.668 176.870 0.261 0.000 1.005 32 L CA -0.407 54.528 54.840 0.160 0.000 0.819 32 L CB 2.029 44.156 42.059 0.113 0.000 1.311 32 L HN 0.903 nan 8.230 nan 0.000 0.423 33 E N 2.664 122.957 120.200 0.155 0.000 2.677 33 E HA 0.147 4.498 4.350 0.001 0.000 0.330 33 E C -1.466 175.191 176.600 0.095 0.000 0.933 33 E CA -0.431 56.070 56.400 0.168 0.000 0.797 33 E CB 0.816 30.687 29.700 0.286 0.000 1.326 33 E HN 0.710 nan 8.360 nan 0.000 0.404 34 D N 2.990 123.436 120.400 0.077 0.000 2.945 34 D HA -0.192 4.448 4.640 0.001 0.000 0.225 34 D C 0.670 176.998 176.300 0.046 0.000 1.158 34 D CA 2.047 56.080 54.000 0.055 0.000 0.805 34 D CB -1.403 39.428 40.800 0.052 0.000 1.098 34 D HN 1.024 nan 8.370 nan 0.000 0.426 35 G N -0.911 107.917 108.800 0.046 0.000 2.143 35 G HA2 -0.358 3.603 3.960 0.001 0.000 0.249 35 G HA3 -0.358 3.603 3.960 0.001 0.000 0.249 35 G C 0.180 175.100 174.900 0.034 0.000 0.981 35 G CA 0.634 45.756 45.100 0.036 0.000 0.665 35 G HN 0.488 nan 8.290 nan 0.000 0.528 36 K N -0.140 120.282 120.400 0.036 0.000 2.443 36 K HA 0.596 4.916 4.320 0.001 0.000 0.252 36 K C 0.279 176.880 176.600 0.002 0.000 0.933 36 K CA -0.792 55.514 56.287 0.032 0.000 0.792 36 K CB 2.741 35.269 32.500 0.047 0.000 1.185 36 K HN 0.083 nan 8.250 nan 0.000 0.425 37 V N 4.029 123.946 119.914 0.004 0.000 2.585 37 V HA 0.103 4.223 4.120 0.001 0.000 0.296 37 V C 0.135 176.181 176.094 -0.081 0.000 1.035 37 V CA 0.225 62.508 62.300 -0.028 0.000 1.084 37 V CB 0.276 32.108 31.823 0.016 0.000 0.953 37 V HN 0.668 nan 8.190 nan 0.000 0.483 38 K N 3.174 123.386 120.400 -0.313 0.000 2.409 38 K HA 0.891 5.211 4.320 0.001 0.000 0.252 38 K C -1.444 174.849 176.600 -0.512 0.000 1.036 38 K CA -0.894 55.110 56.287 -0.472 0.000 0.871 38 K CB 2.771 34.791 32.500 -0.800 0.000 1.374 38 K HN 0.386 nan 8.250 nan 0.000 0.459 39 V N -0.111 119.597 119.914 -0.343 0.000 2.969 39 V HA 0.290 4.410 4.120 0.001 0.000 0.304 39 V C -1.552 174.465 176.094 -0.128 0.000 1.192 39 V CA -0.455 61.705 62.300 -0.232 0.000 0.962 39 V CB 2.227 33.911 31.823 -0.232 0.000 1.045 39 V HN 0.771 nan 8.190 nan 0.000 0.428 40 S N 6.377 122.059 115.700 -0.030 0.000 2.464 40 S HA 0.584 5.054 4.470 0.001 0.000 0.313 40 S C -0.148 174.370 174.600 -0.137 0.000 1.078 40 S CA -0.539 57.670 58.200 0.015 0.000 1.096 40 S CB -0.220 63.056 63.200 0.127 0.000 1.032 40 S HN 0.712 nan 8.310 nan 0.000 0.498 41 R N 3.817 124.173 120.500 -0.240 0.000 2.643 41 R HA 0.353 4.694 4.340 0.001 0.000 0.272 41 R C -1.704 174.504 176.300 -0.153 0.000 0.995 41 R CA -2.236 53.633 56.100 -0.385 0.000 1.032 41 R CB 0.557 30.509 30.300 -0.579 0.000 1.126 41 R HN 0.300 nan 8.270 nan 0.000 0.505 42 P HA -0.248 nan 4.420 nan 0.000 0.219 42 P C 0.162 177.444 177.300 -0.030 0.000 1.158 42 P CA 1.627 64.716 63.100 -0.017 0.000 0.895 42 P CB 0.293 31.995 31.700 0.004 0.000 0.792 43 E N -1.413 118.757 120.200 -0.050 0.000 2.347 43 E HA 0.281 4.631 4.350 0.001 0.000 0.196 43 E C 1.289 177.872 176.600 -0.029 0.000 1.008 43 E CA 0.788 57.169 56.400 -0.032 0.000 0.852 43 E CB -0.408 29.276 29.700 -0.027 0.000 0.783 43 E HN 0.313 nan 8.360 nan 0.000 0.505 44 G N -1.129 107.647 108.800 -0.040 0.000 2.340 44 G HA2 0.031 3.991 3.960 0.001 0.000 0.282 44 G HA3 0.031 3.991 3.960 0.001 0.000 0.282 44 G C -1.453 173.430 174.900 -0.028 0.000 1.312 44 G CA -0.642 44.445 45.100 -0.022 0.000 0.942 44 G HN -0.014 nan 8.290 nan 0.000 0.495 45 V N 2.033 121.950 119.914 0.006 0.000 2.406 45 V HA 0.583 4.703 4.120 0.001 0.000 0.272 45 V C -0.210 175.883 176.094 -0.002 0.000 1.043 45 V CA -0.465 61.852 62.300 0.028 0.000 0.915 45 V CB 1.234 33.129 31.823 0.119 0.000 0.988 45 V HN 0.599 nan 8.190 nan 0.000 0.466 46 K N 4.601 124.994 120.400 -0.012 0.000 2.318 46 K HA 0.616 4.937 4.320 0.001 0.000 0.249 46 K C -0.682 175.960 176.600 0.070 0.000 0.942 46 K CA -0.827 55.480 56.287 0.034 0.000 0.808 46 K CB 2.847 35.419 32.500 0.120 0.000 1.189 46 K HN 0.444 nan 8.250 nan 0.000 0.428 47 I N 2.693 123.321 120.570 0.096 0.000 2.496 47 I HA 0.140 4.311 4.170 0.001 0.000 0.285 47 I C 0.403 176.763 176.117 0.406 0.000 1.080 47 I CA -0.154 61.263 61.300 0.195 0.000 1.404 47 I CB 0.317 38.437 38.000 0.199 0.000 1.403 47 I HN 0.282 nan 8.210 nan 0.000 0.539 48 I N 9.185 129.957 120.570 0.336 0.000 2.291 48 I HA 0.256 4.427 4.170 0.001 0.000 0.290 48 I C -2.040 174.230 176.117 0.255 0.000 1.050 48 I CA -1.787 59.758 61.300 0.409 0.000 1.245 48 I CB 0.540 38.803 38.000 0.439 0.000 1.405 48 I HN 0.313 nan 8.210 nan 0.000 0.478 49 P HA 0.294 nan 4.420 nan 0.000 0.279 49 P C -2.628 174.604 177.300 -0.113 0.000 1.252 49 P CA -2.063 61.022 63.100 -0.026 0.000 0.811 49 P CB 0.071 31.624 31.700 -0.245 0.000 1.035 50 P HA 0.007 nan 4.420 nan 0.000 0.268 50 P C 1.044 178.202 177.300 -0.238 0.000 1.205 50 P CA 0.212 63.231 63.100 -0.136 0.000 0.771 50 P CB 0.675 32.311 31.700 -0.107 0.000 0.858 51 Q N 2.867 122.533 119.800 -0.223 0.000 2.197 51 Q HA -0.241 4.100 4.340 0.001 0.000 0.211 51 Q C 1.802 177.634 176.000 -0.280 0.000 0.993 51 Q CA 2.678 58.307 55.803 -0.291 0.000 0.883 51 Q CB -0.345 28.280 28.738 -0.189 0.000 0.916 51 Q HN 0.595 nan 8.270 nan 0.000 0.418 52 S N -1.017 114.563 115.700 -0.200 0.000 2.555 52 S HA -0.076 4.395 4.470 0.001 0.000 0.230 52 S C 0.896 175.386 174.600 -0.183 0.000 0.978 52 S CA 1.032 59.133 58.200 -0.164 0.000 0.934 52 S CB 0.187 63.318 63.200 -0.115 0.000 0.766 52 S HN 0.328 nan 8.310 nan 0.000 0.533 53 D N 1.168 121.424 120.400 -0.240 0.000 2.392 53 D HA 0.239 4.879 4.640 0.001 0.000 0.206 53 D C 2.015 178.105 176.300 -0.349 0.000 1.046 53 D CA 0.144 53.995 54.000 -0.248 0.000 0.865 53 D CB 0.023 40.684 40.800 -0.231 0.000 0.969 53 D HN 0.369 nan 8.370 nan 0.000 0.509 54 R N 0.373 120.575 120.500 -0.497 0.000 2.092 54 R HA -0.111 4.230 4.340 0.001 0.000 0.231 54 R C 2.171 178.251 176.300 -0.367 0.000 1.119 54 R CA 1.130 56.798 56.100 -0.720 0.000 0.970 54 R CB -0.088 29.505 30.300 -1.178 0.000 0.864 54 R HN 0.227 nan 8.270 nan 0.000 0.440 55 Q N 1.297 120.948 119.800 -0.249 0.000 2.124 55 Q HA -0.189 4.152 4.340 0.001 0.000 0.202 55 Q C 1.968 177.910 176.000 -0.097 0.000 0.977 55 Q CA 1.585 57.307 55.803 -0.136 0.000 0.850 55 Q CB 0.029 28.698 28.738 -0.114 0.000 0.901 55 Q HN 0.138 nan 8.270 nan 0.000 0.429 56 K N 0.181 120.512 120.400 -0.114 0.000 2.097 56 K HA -0.109 4.212 4.320 0.001 0.000 0.205 56 K C 1.994 178.560 176.600 -0.057 0.000 1.050 56 K CA 1.259 57.501 56.287 -0.076 0.000 0.938 56 K CB -0.075 32.377 32.500 -0.080 0.000 0.718 56 K HN 0.314 nan 8.250 nan 0.000 0.442 57 I N 0.493 121.005 120.570 -0.095 0.000 2.113 57 I HA -0.293 3.878 4.170 0.001 0.000 0.238 57 I C 2.209 178.355 176.117 0.047 0.000 1.070 57 I CA 0.982 62.253 61.300 -0.048 0.000 1.332 57 I CB -0.232 37.655 38.000 -0.190 0.000 1.044 57 I HN -0.063 nan 8.210 nan 0.000 0.402 58 V N 0.694 120.653 119.914 0.076 0.000 2.380 58 V HA -0.297 3.824 4.120 0.001 0.000 0.251 58 V C 2.368 178.498 176.094 0.059 0.000 1.063 58 V CA 1.888 64.245 62.300 0.095 0.000 1.055 58 V CB -0.583 31.295 31.823 0.092 0.000 0.657 58 V HN 0.378 nan 8.190 nan 0.000 0.455 59 L N -0.619 120.621 121.223 0.028 0.000 2.109 59 L HA -0.140 4.201 4.340 0.001 0.000 0.207 59 L C 2.441 179.327 176.870 0.027 0.000 1.086 59 L CA 1.803 56.662 54.840 0.032 0.000 0.760 59 L CB -0.467 41.595 42.059 0.005 0.000 0.910 59 L HN 0.300 nan 8.230 nan 0.000 0.437 60 Q N -0.990 118.821 119.800 0.017 0.000 2.079 60 Q HA -0.132 4.208 4.340 0.001 0.000 0.200 60 Q C 2.272 178.273 176.000 0.002 0.000 0.974 60 Q CA 1.504 57.311 55.803 0.007 0.000 0.840 60 Q CB -0.274 28.478 28.738 0.024 0.000 0.898 60 Q HN 0.678 nan 8.270 nan 0.000 0.430 61 A N 0.355 123.197 122.820 0.036 0.000 1.858 61 A HA -0.267 4.054 4.320 0.001 0.000 0.216 61 A C 1.795 179.373 177.584 -0.010 0.000 1.190 61 A CA 1.970 54.026 52.037 0.032 0.000 0.617 61 A CB -0.941 18.100 19.000 0.068 0.000 0.827 61 A HN 0.509 nan 8.150 nan 0.000 0.443 62 H N 0.479 119.503 119.070 -0.076 0.000 2.319 62 H HA -0.105 4.451 4.556 0.001 0.000 0.299 62 H C 1.644 176.818 175.328 -0.255 0.000 1.092 62 H CA 2.102 58.074 56.048 -0.127 0.000 1.302 62 H CB -0.167 29.526 29.762 -0.114 0.000 1.373 62 H HN 0.395 nan 8.280 nan 0.000 0.497 63 N N 0.265 118.724 118.700 -0.403 0.000 2.520 63 N HA -0.080 4.660 4.740 0.001 0.000 0.185 63 N C 1.850 177.128 175.510 -0.387 0.000 1.068 63 N CA 0.683 53.368 53.050 -0.607 0.000 0.911 63 N CB -0.148 38.173 38.487 -0.277 0.000 0.961 63 N HN 0.439 nan 8.380 nan 0.000 0.446 64 L N -0.284 120.797 121.223 -0.238 0.000 1.994 64 L HA -0.111 4.229 4.340 0.001 0.000 0.208 64 L C 1.484 178.291 176.870 -0.105 0.000 1.071 64 L CA 1.535 56.302 54.840 -0.121 0.000 0.745 64 L CB -0.201 41.815 42.059 -0.073 0.000 0.892 64 L HN 0.124 nan 8.230 nan 0.000 0.431 65 A N -3.495 119.238 122.820 -0.144 0.000 2.624 65 A HA 0.176 4.497 4.320 0.001 0.000 0.287 65 A C 0.040 177.587 177.584 -0.061 0.000 1.087 65 A CA -0.408 51.590 52.037 -0.064 0.000 0.964 65 A CB -0.169 18.811 19.000 -0.033 0.000 1.231 65 A HN 0.452 nan 8.150 nan 0.000 0.551 66 H N 1.596 120.453 119.070 -0.355 0.000 2.604 66 H HA -0.148 4.408 4.556 0.001 0.000 0.321 66 H C 0.353 175.518 175.328 -0.272 0.000 1.132 66 H CA 1.253 56.946 56.048 -0.593 0.000 1.129 66 H CB -1.944 27.670 29.762 -0.247 0.000 1.526 66 H HN 0.736 nan 8.280 nan 0.000 0.415 67 T N -2.082 112.370 114.554 -0.170 0.000 2.868 67 T HA 0.496 4.847 4.350 0.001 0.000 0.292 67 T C 1.364 176.185 174.700 0.201 0.000 1.028 67 T CA -0.272 61.853 62.100 0.043 0.000 1.059 67 T CB 2.359 71.235 68.868 0.013 0.000 0.991 67 T HN 0.395 nan 8.240 nan 0.000 0.531 68 G N -0.047 108.834 108.800 0.136 0.000 2.504 68 G HA2 0.253 4.214 3.960 0.001 0.000 0.257 68 G HA3 0.253 4.214 3.960 0.001 0.000 0.257 68 G C 0.851 175.792 174.900 0.069 0.000 1.451 68 G CA -0.645 44.527 45.100 0.120 0.000 1.059 68 G HN 0.804 nan 8.290 nan 0.000 0.550 69 R N -0.520 120.003 120.500 0.039 0.000 2.096 69 R HA -0.096 4.245 4.340 0.001 0.000 0.229 69 R C 2.390 178.688 176.300 -0.003 0.000 1.134 69 R CA 1.862 57.961 56.100 -0.003 0.000 0.917 69 R CB -0.477 29.825 30.300 0.003 0.000 0.832 69 R HN 0.515 nan 8.270 nan 0.000 0.430 70 E N 0.287 120.490 120.200 0.005 0.000 2.051 70 E HA -0.156 4.195 4.350 0.001 0.000 0.192 70 E C 1.869 178.469 176.600 0.000 0.000 0.991 70 E CA 1.400 57.798 56.400 -0.003 0.000 0.799 70 E CB -0.400 29.301 29.700 0.002 0.000 0.748 70 E HN 0.484 nan 8.360 nan 0.000 0.449 71 A N 0.830 123.658 122.820 0.013 0.000 1.969 71 A HA -0.127 4.193 4.320 0.001 0.000 0.218 71 A C 2.415 180.007 177.584 0.012 0.000 1.169 71 A CA 1.918 53.962 52.037 0.012 0.000 0.635 71 A CB -0.757 18.254 19.000 0.018 0.000 0.810 71 A HN 0.253 nan 8.150 nan 0.000 0.445 72 T N 0.187 114.757 114.554 0.026 0.000 2.701 72 T HA -0.137 4.214 4.350 0.001 0.000 0.263 72 T C 1.869 176.569 174.700 -0.000 0.000 1.040 72 T CA 1.469 63.588 62.100 0.031 0.000 1.147 72 T CB -0.440 68.470 68.868 0.070 0.000 0.865 72 T HN 0.354 nan 8.240 nan 0.000 0.426 73 L N 0.862 122.070 121.223 -0.025 0.000 2.042 73 L HA -0.035 4.306 4.340 0.001 0.000 0.210 73 L C 2.192 179.032 176.870 -0.050 0.000 1.076 73 L CA 1.576 56.378 54.840 -0.063 0.000 0.749 73 L CB -0.560 41.449 42.059 -0.084 0.000 0.893 73 L HN 0.218 nan 8.230 nan 0.000 0.432 74 L N -0.666 120.541 121.223 -0.027 0.000 2.131 74 L HA -0.206 4.135 4.340 0.001 0.000 0.210 74 L C 2.639 179.503 176.870 -0.010 0.000 1.092 74 L CA 1.006 55.835 54.840 -0.019 0.000 0.759 74 L CB -0.672 41.381 42.059 -0.011 0.000 0.903 74 L HN 0.218 nan 8.230 nan 0.000 0.435 75 K N 0.266 120.666 120.400 -0.000 0.000 2.001 75 K HA -0.084 4.236 4.320 0.001 0.000 0.208 75 K C 2.083 178.704 176.600 0.035 0.000 1.048 75 K CA 1.474 57.769 56.287 0.014 0.000 0.932 75 K CB -0.422 32.090 32.500 0.020 0.000 0.715 75 K HN 0.280 nan 8.250 nan 0.000 0.437 76 I N 1.225 121.822 120.570 0.044 0.000 2.163 76 I HA -0.273 3.897 4.170 0.001 0.000 0.243 76 I C 2.324 178.481 176.117 0.067 0.000 1.085 76 I CA 1.365 62.727 61.300 0.104 0.000 1.347 76 I CB -0.420 37.585 38.000 0.009 0.000 1.044 76 I HN 0.055 nan 8.210 nan 0.000 0.408 77 A N 0.542 123.350 122.820 -0.019 0.000 2.178 77 A HA -0.173 4.147 4.320 0.001 0.000 0.218 77 A C 1.933 179.511 177.584 -0.011 0.000 1.157 77 A CA 1.399 53.423 52.037 -0.022 0.000 0.689 77 A CB -0.640 18.338 19.000 -0.036 0.000 0.787 77 A HN 0.417 nan 8.150 nan 0.000 0.465 78 N N -0.240 118.448 118.700 -0.020 0.000 2.223 78 N HA -0.053 4.688 4.740 0.001 0.000 0.185 78 N C 1.407 176.859 175.510 -0.097 0.000 1.016 78 N CA 1.323 54.347 53.050 -0.043 0.000 0.863 78 N CB -0.145 38.322 38.487 -0.035 0.000 0.983 78 N HN 0.568 nan 8.380 nan 0.000 0.429 79 L N -2.191 118.922 121.223 -0.183 0.000 2.600 79 L HA 0.198 4.539 4.340 0.001 0.000 0.213 79 L C -0.213 176.388 176.870 -0.449 0.000 1.045 79 L CA 0.131 54.713 54.840 -0.430 0.000 0.863 79 L CB 0.125 41.707 42.059 -0.794 0.000 1.189 79 L HN -0.048 nan 8.230 nan 0.000 0.484 80 Y N -1.783 118.569 120.300 0.088 0.000 2.567 80 Y HA 0.424 4.974 4.550 0.001 0.000 0.333 80 Y C -0.758 175.225 175.900 0.138 0.000 1.106 80 Y CA -1.071 57.123 58.100 0.156 0.000 1.157 80 Y CB 1.394 40.019 38.460 0.274 0.000 1.277 80 Y HN -0.082 nan 8.280 nan 0.000 0.490 81 W N 2.563 123.995 121.300 0.220 0.000 3.138 81 W HA 0.595 5.255 4.660 0.001 0.000 0.331 81 W C -2.249 174.412 176.519 0.238 0.000 1.166 81 W CA -1.190 56.176 57.345 0.035 0.000 1.212 81 W CB 1.418 30.873 29.460 -0.008 0.000 1.399 81 W HN 0.646 nan 8.180 nan 0.000 0.514 82 W N 3.936 124.603 121.300 -1.056 0.000 2.937 82 W HA 0.745 5.406 4.660 0.001 0.000 0.360 82 W C -3.111 172.356 176.519 -1.754 0.000 1.215 82 W CA -2.492 54.137 57.345 -1.193 0.000 1.183 82 W CB -0.061 29.129 29.460 -0.450 0.000 1.458 82 W HN 0.166 nan 8.180 nan 0.000 0.574 83 P HA 0.133 nan 4.420 nan 0.000 0.271 83 P C -0.576 176.514 177.300 -0.350 0.000 1.220 83 P CA 0.372 63.076 63.100 -0.659 0.000 0.768 83 P CB 0.450 31.865 31.700 -0.475 0.000 0.848 84 N N 1.959 120.458 118.700 -0.335 0.000 2.708 84 N HA -0.177 4.564 4.740 0.001 0.000 0.255 84 N C 0.673 176.046 175.510 -0.228 0.000 1.046 84 N CA 0.631 53.559 53.050 -0.203 0.000 0.715 84 N CB -1.339 37.091 38.487 -0.094 0.000 0.895 84 N HN 0.545 nan 8.380 nan 0.000 0.545 85 M N -0.012 119.302 119.600 -0.475 0.000 2.117 85 M HA -0.110 4.370 4.480 0.001 0.000 0.262 85 M C 2.092 178.244 176.300 -0.247 0.000 1.065 85 M CA 1.606 56.555 55.300 -0.584 0.000 1.114 85 M CB -0.109 31.918 32.600 -0.955 0.000 1.361 85 M HN 0.240 nan 8.290 nan 0.000 0.408 86 R N 0.349 120.727 120.500 -0.203 0.000 2.127 86 R HA -0.129 4.211 4.340 0.001 0.000 0.238 86 R C 2.143 178.394 176.300 -0.082 0.000 1.134 86 R CA 1.270 57.296 56.100 -0.123 0.000 0.975 86 R CB -0.286 29.956 30.300 -0.098 0.000 0.865 86 R HN 0.361 nan 8.270 nan 0.000 0.447 87 K N 0.369 120.729 120.400 -0.065 0.000 2.063 87 K HA -0.165 4.156 4.320 0.001 0.000 0.208 87 K C 1.471 178.055 176.600 -0.027 0.000 1.048 87 K CA 1.674 57.938 56.287 -0.038 0.000 0.928 87 K CB -0.013 32.471 32.500 -0.027 0.000 0.713 87 K HN 0.194 nan 8.250 nan 0.000 0.442 88 D N 0.034 120.444 120.400 0.017 0.000 2.224 88 D HA -0.088 4.552 4.640 0.001 0.000 0.205 88 D C 1.922 178.217 176.300 -0.008 0.000 0.965 88 D CA 0.724 54.749 54.000 0.041 0.000 0.852 88 D CB 0.045 40.957 40.800 0.186 0.000 0.947 88 D HN -0.030 nan 8.370 nan 0.000 0.494 89 V N 0.928 120.820 119.914 -0.036 0.000 2.270 89 V HA -0.188 3.932 4.120 0.001 0.000 0.245 89 V C 2.700 178.692 176.094 -0.170 0.000 1.043 89 V CA 1.003 63.251 62.300 -0.086 0.000 1.014 89 V CB -0.435 31.336 31.823 -0.088 0.000 0.645 89 V HN 0.039 nan 8.190 nan 0.000 0.447 90 V N -0.188 119.625 119.914 -0.169 0.000 2.407 90 V HA -0.282 3.838 4.120 0.001 0.000 0.248 90 V C 2.451 178.398 176.094 -0.245 0.000 1.055 90 V CA 2.137 64.281 62.300 -0.259 0.000 1.049 90 V CB -0.677 31.064 31.823 -0.137 0.000 0.662 90 V HN 0.532 nan 8.190 nan 0.000 0.455 91 K N -0.587 119.729 120.400 -0.141 0.000 2.063 91 K HA -0.249 4.072 4.320 0.001 0.000 0.208 91 K C 2.328 178.844 176.600 -0.140 0.000 1.048 91 K CA 1.565 57.787 56.287 -0.108 0.000 0.928 91 K CB -0.061 32.398 32.500 -0.069 0.000 0.713 91 K HN 0.351 nan 8.250 nan 0.000 0.442 92 Q N 0.540 120.238 119.800 -0.170 0.000 2.123 92 Q HA -0.064 4.277 4.340 0.001 0.000 0.199 92 Q C 2.206 178.025 176.000 -0.301 0.000 0.966 92 Q CA 1.004 56.687 55.803 -0.200 0.000 0.845 92 Q CB -0.158 28.465 28.738 -0.191 0.000 0.907 92 Q HN 0.380 nan 8.270 nan 0.000 0.439 93 L N -0.627 120.345 121.223 -0.418 0.000 2.042 93 L HA -0.129 4.211 4.340 0.001 0.000 0.210 93 L C 2.240 178.968 176.870 -0.237 0.000 1.076 93 L CA 1.335 55.885 54.840 -0.483 0.000 0.749 93 L CB -0.939 40.646 42.059 -0.790 0.000 0.893 93 L HN 0.255 nan 8.230 nan 0.000 0.432 94 G N -0.233 108.447 108.800 -0.200 0.000 2.498 94 G HA2 -0.191 3.770 3.960 0.001 0.000 0.219 94 G HA3 -0.191 3.770 3.960 0.001 0.000 0.219 94 G C 1.688 176.581 174.900 -0.013 0.000 1.119 94 G CA 0.275 45.383 45.100 0.013 0.000 0.766 94 G HN 0.367 nan 8.290 nan 0.000 0.552 95 R N -1.255 119.211 120.500 -0.056 0.000 2.397 95 R HA 0.162 4.502 4.340 0.001 0.000 0.241 95 R C 0.246 176.537 176.300 -0.016 0.000 0.914 95 R CA -0.313 55.768 56.100 -0.032 0.000 1.071 95 R CB 0.191 30.468 30.300 -0.039 0.000 1.116 95 R HN 0.225 nan 8.270 nan 0.000 0.524 96 C N 2.374 121.658 119.300 -0.027 0.000 2.345 96 C HA 0.116 4.577 4.460 0.001 0.000 0.349 96 C C 1.826 176.854 174.990 0.063 0.000 1.130 96 C CA -0.480 58.565 59.018 0.045 0.000 1.574 96 C CB -0.142 27.649 27.740 0.084 0.000 2.108 96 C HN 0.455 nan 8.230 nan 0.000 0.516 97 Q N 2.522 122.353 119.800 0.052 0.000 2.112 97 Q HA -0.232 4.109 4.340 0.001 0.000 0.206 97 Q C 2.085 178.105 176.000 0.034 0.000 0.987 97 Q CA 2.319 58.145 55.803 0.038 0.000 0.858 97 Q CB -0.044 28.715 28.738 0.034 0.000 0.905 97 Q HN 0.913 nan 8.270 nan 0.000 0.420 98 Q N -1.572 118.246 119.800 0.029 0.000 2.084 98 Q HA -0.149 4.192 4.340 0.001 0.000 0.202 98 Q C 2.296 178.289 176.000 -0.011 0.000 0.978 98 Q CA 1.738 57.520 55.803 -0.034 0.000 0.844 98 Q CB -0.231 28.406 28.738 -0.168 0.000 0.898 98 Q HN 0.443 nan 8.270 nan 0.000 0.426 99 C N -0.080 119.263 119.300 0.072 0.000 2.457 99 C HA -0.036 4.424 4.460 0.001 0.000 0.278 99 C C 2.404 177.426 174.990 0.054 0.000 1.309 99 C CA 0.353 59.434 59.018 0.105 0.000 1.735 99 C CB -0.857 27.016 27.740 0.222 0.000 1.992 99 C HN 0.494 nan 8.230 nan 0.000 0.493 100 L N 1.247 122.491 121.223 0.035 0.000 2.131 100 L HA -0.103 4.237 4.340 0.001 0.000 0.210 100 L C 2.285 179.137 176.870 -0.030 0.000 1.092 100 L CA 1.623 56.451 54.840 -0.020 0.000 0.759 100 L CB -0.512 41.538 42.059 -0.015 0.000 0.903 100 L HN 0.503 nan 8.230 nan 0.000 0.435 101 I N -5.503 115.087 120.570 0.033 0.000 3.783 101 I HA 0.047 4.217 4.170 0.001 0.000 0.310 101 I C 1.766 177.989 176.117 0.176 0.000 1.274 101 I CA 0.412 61.774 61.300 0.104 0.000 1.294 101 I CB -0.034 38.009 38.000 0.072 0.000 1.051 101 I HN -0.077 nan 8.210 nan 0.000 0.435 102 T N 0.460 115.080 114.554 0.110 0.000 3.021 102 T HA 0.176 4.527 4.350 0.001 0.000 0.245 102 T C 0.837 175.634 174.700 0.162 0.000 1.028 102 T CA 0.028 62.197 62.100 0.115 0.000 1.139 102 T CB -0.250 68.636 68.868 0.030 0.000 0.884 102 T HN 0.227 nan 8.240 nan 0.000 0.457 103 N N 1.897 120.657 118.700 0.101 0.000 2.381 103 N HA 0.420 5.160 4.740 0.001 0.000 0.241 103 N C -0.072 175.513 175.510 0.125 0.000 1.279 103 N CA -0.048 53.050 53.050 0.079 0.000 0.896 103 N CB 0.353 38.853 38.487 0.021 0.000 1.118 103 N HN 0.383 nan 8.380 nan 0.000 0.438 104 A N 0.447 123.344 122.820 0.129 0.000 2.287 104 A HA 0.336 4.657 4.320 0.001 0.000 0.273 104 A C 0.619 178.196 177.584 -0.013 0.000 1.091 104 A CA -0.386 51.761 52.037 0.184 0.000 0.817 104 A CB 0.252 19.346 19.000 0.156 0.000 1.069 104 A HN 0.551 nan 8.150 nan 0.000 0.492 105 S N -0.129 115.544 115.700 -0.045 0.000 2.592 105 S HA 0.278 4.748 4.470 0.001 0.000 0.271 105 S C 0.500 175.067 174.600 -0.055 0.000 1.326 105 S CA -0.093 58.006 58.200 -0.168 0.000 1.024 105 S CB 0.073 63.146 63.200 -0.211 0.000 0.921 105 S HN 0.852 nan 8.310 nan 0.000 0.527 106 N N 1.796 120.446 118.700 -0.082 0.000 2.351 106 N HA 0.261 5.001 4.740 0.001 0.000 0.254 106 N C -1.393 174.111 175.510 -0.010 0.000 1.241 106 N CA -0.493 52.542 53.050 -0.024 0.000 0.883 106 N CB 0.051 38.524 38.487 -0.023 0.000 1.202 106 N HN 0.302 nan 8.380 nan 0.000 0.512 107 K N 0.398 120.788 120.400 -0.016 0.000 2.376 107 K HA 0.730 5.051 4.320 0.001 0.000 0.257 107 K C -0.595 176.127 176.600 0.204 0.000 0.939 107 K CA -0.587 55.740 56.287 0.067 0.000 0.809 107 K CB 2.287 34.789 32.500 0.004 0.000 1.121 107 K HN 0.252 nan 8.250 nan 0.000 0.425 108 A N 1.717 124.671 122.820 0.223 0.000 2.304 108 A HA 0.430 4.750 4.320 0.001 0.000 0.271 108 A C -0.190 177.571 177.584 0.295 0.000 1.091 108 A CA -0.421 51.754 52.037 0.230 0.000 0.812 108 A CB 0.393 19.474 19.000 0.135 0.000 1.056 108 A HN 0.685 nan 8.150 nan 0.000 0.489 109 S N 0.061 115.880 115.700 0.198 0.000 2.573 109 S HA 0.374 4.844 4.470 0.001 0.000 0.277 109 S C 0.999 175.547 174.600 -0.086 0.000 1.346 109 S CA 0.100 58.287 58.200 -0.022 0.000 1.034 109 S CB 0.557 63.773 63.200 0.026 0.000 0.879 109 S HN 1.135 nan 8.310 nan 0.000 0.528 110 G N 2.322 110.986 108.800 -0.227 0.000 2.664 110 G HA2 0.344 4.305 3.960 0.001 0.000 0.242 110 G HA3 0.344 4.305 3.960 0.001 0.000 0.242 110 G C -2.549 172.307 174.900 -0.073 0.000 1.225 110 G CA -1.054 43.962 45.100 -0.140 0.000 0.849 110 G HN 0.449 nan 8.290 nan 0.000 0.581 111 P HA 0.114 nan 4.420 nan 0.000 0.269 111 P C 0.601 177.894 177.300 -0.012 0.000 1.215 111 P CA -0.105 62.986 63.100 -0.016 0.000 0.780 111 P CB 0.551 32.245 31.700 -0.010 0.000 0.898 112 I N -0.542 120.032 120.570 0.006 0.000 2.813 112 I HA 0.101 4.271 4.170 0.001 0.000 0.287 112 I C 0.177 176.302 176.117 0.013 0.000 1.196 112 I CA -0.313 60.999 61.300 0.020 0.000 1.421 112 I CB -0.333 37.685 38.000 0.030 0.000 1.365 112 I HN 0.114 nan 8.210 nan 0.000 0.591 113 L N 5.107 126.344 121.223 0.024 0.000 2.371 113 L HA 0.355 4.696 4.340 0.001 0.000 0.272 113 L C 0.313 177.204 176.870 0.034 0.000 1.124 113 L CA -0.529 54.329 54.840 0.030 0.000 0.816 113 L CB 0.347 42.429 42.059 0.039 0.000 1.129 113 L HN 0.588 nan 8.230 nan 0.000 0.448 114 R N 2.614 123.139 120.500 0.041 0.000 2.666 114 R HA 0.345 4.685 4.340 0.001 0.000 0.275 114 R C -2.408 173.997 176.300 0.176 0.000 1.266 114 R CA -2.300 53.828 56.100 0.046 0.000 1.401 114 R CB -0.039 30.212 30.300 -0.081 0.000 1.145 114 R HN 0.293 nan 8.270 nan 0.000 0.581 115 P HA -0.066 nan 4.420 nan 0.000 0.266 115 P C -0.201 177.192 177.300 0.154 0.000 1.193 115 P CA 0.193 63.368 63.100 0.126 0.000 0.770 115 P CB 0.606 32.374 31.700 0.112 0.000 0.836 116 D N 1.617 122.007 120.400 -0.016 0.000 2.488 116 D HA -0.020 4.620 4.640 0.001 0.000 0.238 116 D C 0.749 177.009 176.300 -0.068 0.000 1.138 116 D CA 0.344 54.207 54.000 -0.228 0.000 0.873 116 D CB 0.362 41.050 40.800 -0.188 0.000 1.183 116 D HN 0.245 nan 8.370 nan 0.000 0.458 117 R N 2.817 123.259 120.500 -0.095 0.000 2.522 117 R HA 0.081 4.422 4.340 0.001 0.000 0.284 117 R C -2.155 174.154 176.300 0.015 0.000 1.032 117 R CA -1.021 55.096 56.100 0.029 0.000 1.049 117 R CB 0.146 30.476 30.300 0.049 0.000 0.956 117 R HN 0.126 nan 8.270 nan 0.000 0.422 118 P HA -0.112 nan 4.420 nan 0.000 0.263 118 P C -0.140 177.171 177.300 0.018 0.000 1.175 118 P CA 0.408 63.542 63.100 0.056 0.000 0.761 118 P CB 0.544 32.305 31.700 0.101 0.000 0.794 119 Q N 1.484 121.285 119.800 0.001 0.000 2.124 119 Q HA -0.121 4.219 4.340 0.001 0.000 0.202 119 Q C 0.162 176.155 176.000 -0.011 0.000 0.977 119 Q CA 1.497 57.293 55.803 -0.013 0.000 0.850 119 Q CB 0.100 28.828 28.738 -0.018 0.000 0.901 119 Q HN 0.484 nan 8.270 nan 0.000 0.429 120 K N -0.030 120.369 120.400 -0.002 0.000 2.385 120 K HA 0.388 4.708 4.320 0.001 0.000 0.248 120 K C -2.704 173.887 176.600 -0.014 0.000 0.955 120 K CA -2.327 53.957 56.287 -0.004 0.000 0.816 120 K CB 1.840 34.350 32.500 0.015 0.000 1.250 120 K HN -0.235 nan 8.250 nan 0.000 0.434 121 P HA -0.019 nan 4.420 nan 0.000 0.264 121 P C -0.633 176.620 177.300 -0.079 0.000 1.183 121 P CA 0.505 63.478 63.100 -0.212 0.000 0.763 121 P CB 0.026 31.537 31.700 -0.314 0.000 0.807 122 F N -0.418 119.569 119.950 0.062 0.000 2.656 122 F HA -0.263 4.265 4.527 0.001 0.000 0.381 122 F C 1.306 176.995 175.800 -0.186 0.000 0.603 122 F CA 0.727 58.654 58.000 -0.121 0.000 1.335 122 F CB -2.021 36.894 39.000 -0.141 0.000 1.836 122 F HN 0.269 nan 8.300 nan 0.000 0.290 123 D N 0.688 121.106 120.400 0.030 0.000 2.117 123 D HA -0.044 4.597 4.640 0.001 0.000 0.197 123 D C 0.999 177.273 176.300 -0.044 0.000 0.987 123 D CA 1.696 55.692 54.000 -0.007 0.000 0.829 123 D CB 0.080 40.887 40.800 0.011 0.000 0.961 123 D HN 0.358 nan 8.370 nan 0.000 0.460 124 K N -0.265 120.132 120.400 -0.005 0.000 2.581 124 K HA 0.181 4.501 4.320 0.001 0.000 0.249 124 K C -1.538 175.164 176.600 0.169 0.000 0.966 124 K CA -0.547 55.724 56.287 -0.026 0.000 0.811 124 K CB 1.154 33.626 32.500 -0.048 0.000 1.223 124 K HN -0.284 nan 8.250 nan 0.000 0.438 125 F N 3.439 123.339 119.950 -0.083 0.000 2.399 125 F HA 0.458 4.986 4.527 0.001 0.000 0.334 125 F C -0.071 175.611 175.800 -0.197 0.000 1.097 125 F CA -0.925 57.068 58.000 -0.011 0.000 1.076 125 F CB 0.665 39.681 39.000 0.027 0.000 1.162 125 F HN 0.326 nan 8.300 nan 0.000 0.495 126 F N 4.272 124.329 119.950 0.178 0.000 2.427 126 F HA 0.557 5.085 4.527 0.001 0.000 0.346 126 F C 0.263 176.051 175.800 -0.019 0.000 1.120 126 F CA -0.845 57.191 58.000 0.059 0.000 1.033 126 F CB 1.276 40.274 39.000 -0.004 0.000 1.126 126 F HN 0.256 nan 8.300 nan 0.000 0.462 127 I N -0.109 120.476 120.570 0.024 0.000 2.689 127 I HA 0.864 5.034 4.170 0.001 0.000 0.299 127 I C -1.557 174.439 176.117 -0.201 0.000 1.059 127 I CA -0.580 60.636 61.300 -0.140 0.000 1.055 127 I CB 2.363 40.192 38.000 -0.285 0.000 1.243 127 I HN 0.432 nan 8.210 nan 0.000 0.425 128 D N 2.384 122.725 120.400 -0.098 0.000 2.671 128 D HA 0.447 5.088 4.640 0.001 0.000 0.273 128 D C -2.038 174.302 176.300 0.067 0.000 1.264 128 D CA -0.348 53.714 54.000 0.103 0.000 0.788 128 D CB 1.787 42.663 40.800 0.127 0.000 1.324 128 D HN 0.560 nan 8.370 nan 0.000 0.424 129 Y N 0.333 120.802 120.300 0.283 0.000 2.387 129 Y HA 0.599 5.150 4.550 0.001 0.000 0.336 129 Y C 0.112 176.112 175.900 0.167 0.000 1.067 129 Y CA -0.674 57.554 58.100 0.214 0.000 1.114 129 Y CB 1.581 40.140 38.460 0.165 0.000 1.208 129 Y HN 0.196 nan 8.280 nan 0.000 0.458 130 I N 2.398 123.165 120.570 0.328 0.000 2.460 130 I HA 0.739 4.909 4.170 0.001 0.000 0.298 130 I C 0.345 176.570 176.117 0.182 0.000 0.989 130 I CA -0.097 61.307 61.300 0.173 0.000 1.173 130 I CB 1.541 39.556 38.000 0.024 0.000 1.338 130 I HN 0.808 nan 8.210 nan 0.000 0.456 131 G N 6.067 114.884 108.800 0.029 0.000 2.359 131 G HA2 0.056 4.017 3.960 0.001 0.000 0.303 131 G HA3 0.056 4.017 3.960 0.001 0.000 0.303 131 G C -3.160 171.586 174.900 -0.256 0.000 1.293 131 G CA -1.044 43.879 45.100 -0.295 0.000 0.964 131 G HN 0.409 nan 8.290 nan 0.000 0.531 132 P HA 0.488 nan 4.420 nan 0.000 0.271 132 P C -0.023 177.039 177.300 -0.396 0.000 1.216 132 P CA -0.078 62.550 63.100 -0.786 0.000 0.771 132 P CB 0.887 32.319 31.700 -0.446 0.000 0.864 133 L N 4.231 125.238 121.223 -0.361 0.000 2.400 133 L HA 0.467 4.808 4.340 0.001 0.000 0.264 133 L C -2.033 174.860 176.870 0.038 0.000 1.061 133 L CA -2.551 52.150 54.840 -0.231 0.000 0.799 133 L CB 0.616 42.321 42.059 -0.591 0.000 1.240 133 L HN 0.193 nan 8.230 nan 0.000 0.461 134 P HA 0.128 nan 4.420 nan 0.000 0.268 134 P C -2.515 175.013 177.300 0.379 0.000 1.204 134 P CA -1.016 62.212 63.100 0.214 0.000 0.768 134 P CB -0.209 31.607 31.700 0.193 0.000 0.842 135 P HA 0.026 nan 4.420 nan 0.000 0.262 135 P C -0.312 177.029 177.300 0.068 0.000 1.182 135 P CA 0.718 63.914 63.100 0.160 0.000 0.761 135 P CB 0.357 32.098 31.700 0.068 0.000 0.795 136 S N 2.905 118.559 115.700 -0.076 0.000 2.733 136 S HA 0.150 4.621 4.470 0.001 0.000 0.294 136 S C -0.297 174.123 174.600 -0.300 0.000 1.149 136 S CA -0.396 57.594 58.200 -0.350 0.000 1.034 136 S CB 0.184 62.764 63.200 -1.032 0.000 1.015 136 S HN 0.426 nan 8.310 nan 0.000 0.486 137 Q N 2.315 121.965 119.800 -0.250 0.000 2.437 137 Q HA -0.251 4.089 4.340 0.001 0.000 0.274 137 Q C 0.992 176.906 176.000 -0.143 0.000 1.165 137 Q CA 1.476 57.129 55.803 -0.251 0.000 0.925 137 Q CB -2.080 26.314 28.738 -0.572 0.000 1.327 137 Q HN 1.738 nan 8.270 nan 0.000 0.505 138 G N -2.002 106.723 108.800 -0.125 0.000 2.195 138 G HA2 -0.345 3.615 3.960 0.001 0.000 0.246 138 G HA3 -0.345 3.615 3.960 0.001 0.000 0.246 138 G C -0.167 174.600 174.900 -0.222 0.000 0.984 138 G CA 0.322 45.311 45.100 -0.185 0.000 0.633 138 G HN 0.357 nan 8.290 nan 0.000 0.525 139 Y N -0.827 119.446 120.300 -0.045 0.000 2.352 139 Y HA 0.709 5.259 4.550 0.001 0.000 0.326 139 Y C 1.412 177.523 175.900 0.352 0.000 1.166 139 Y CA -0.485 57.705 58.100 0.149 0.000 1.182 139 Y CB 1.439 39.996 38.460 0.162 0.000 1.216 139 Y HN -0.021 nan 8.280 nan 0.000 0.474 140 L N 0.964 122.551 121.223 0.606 0.000 3.076 140 L HA 0.278 4.618 4.340 0.001 0.000 0.271 140 L C -1.014 175.924 176.870 0.113 0.000 1.152 140 L CA -0.021 55.043 54.840 0.374 0.000 0.996 140 L CB 0.606 42.763 42.059 0.162 0.000 1.453 140 L HN 0.579 nan 8.230 nan 0.000 0.571 141 Y N -1.244 119.296 120.300 0.400 0.000 2.634 141 Y HA 0.638 5.188 4.550 0.000 0.000 0.340 141 Y C -0.401 175.704 175.900 0.341 0.000 1.058 141 Y CA -1.088 57.165 58.100 0.255 0.000 1.081 141 Y CB 2.205 40.771 38.460 0.176 0.000 1.295 141 Y HN -0.498 nan 8.280 nan 0.000 0.487 142 V N 2.452 122.637 119.914 0.452 0.000 2.577 142 V HA 0.287 4.407 4.120 0.001 0.000 0.303 142 V C -1.102 175.186 176.094 0.323 0.000 1.042 142 V CA -0.755 61.751 62.300 0.342 0.000 0.872 142 V CB 1.873 33.754 31.823 0.096 0.000 0.998 142 V HN 0.510 nan 8.190 nan 0.000 0.423 143 L N 6.900 128.248 121.223 0.208 0.000 2.319 143 L HA 0.570 4.910 4.340 0.001 0.000 0.280 143 L C -0.403 176.480 176.870 0.021 0.000 1.099 143 L CA 0.571 55.301 54.840 -0.183 0.000 0.828 143 L CB 1.197 43.165 42.059 -0.151 0.000 1.150 143 L HN 0.462 nan 8.230 nan 0.000 0.442 144 V N 6.065 125.948 119.914 -0.052 0.000 2.448 144 V HA 0.509 4.629 4.120 0.001 0.000 0.295 144 V C -0.493 175.607 176.094 0.011 0.000 1.025 144 V CA -0.681 61.626 62.300 0.011 0.000 0.859 144 V CB 1.768 33.588 31.823 -0.005 0.000 0.988 144 V HN 0.511 nan 8.190 nan 0.000 0.431 145 V N 5.523 125.480 119.914 0.073 0.000 2.444 145 V HA 0.558 4.678 4.120 0.001 0.000 0.294 145 V C -0.361 175.767 176.094 0.057 0.000 1.022 145 V CA -0.591 61.721 62.300 0.019 0.000 0.850 145 V CB 1.906 33.713 31.823 -0.027 0.000 0.992 145 V HN 0.592 nan 8.190 nan 0.000 0.426 146 V N 3.436 123.368 119.914 0.030 0.000 2.487 146 V HA 0.359 4.479 4.120 0.001 0.000 0.298 146 V C -0.396 175.798 176.094 0.166 0.000 1.028 146 V CA -0.639 61.710 62.300 0.081 0.000 0.860 146 V CB 2.048 33.907 31.823 0.061 0.000 0.991 146 V HN 1.005 nan 8.190 nan 0.000 0.427 147 D N 3.654 124.176 120.400 0.204 0.000 2.348 147 D HA 0.355 4.995 4.640 0.001 0.000 0.253 147 D C 1.378 177.840 176.300 0.270 0.000 1.161 147 D CA 0.577 54.782 54.000 0.341 0.000 0.876 147 D CB 1.836 42.815 40.800 0.299 0.000 1.160 147 D HN 0.567 nan 8.370 nan 0.000 0.459 148 G N 3.799 112.822 108.800 0.373 0.000 2.440 148 G HA2 -0.300 3.661 3.960 0.001 0.000 0.218 148 G HA3 -0.300 3.661 3.960 0.001 0.000 0.218 148 G C 1.282 176.274 174.900 0.154 0.000 1.154 148 G CA 0.558 45.856 45.100 0.331 0.000 0.767 148 G HN 0.563 nan 8.290 nan 0.000 0.552 149 M N 1.439 121.103 119.600 0.106 0.000 2.123 149 M HA -0.047 4.433 4.480 0.001 0.000 0.263 149 M C 2.622 178.931 176.300 0.016 0.000 1.069 149 M CA 2.306 57.631 55.300 0.042 0.000 1.133 149 M CB -0.725 31.876 32.600 0.001 0.000 1.356 149 M HN 0.390 nan 8.290 nan 0.000 0.415 150 T N -3.713 110.841 114.554 0.000 0.000 3.040 150 T HA 0.292 4.643 4.350 0.001 0.000 0.252 150 T C 1.481 176.191 174.700 0.016 0.000 1.064 150 T CA 1.013 63.103 62.100 -0.016 0.000 1.110 150 T CB -0.010 68.812 68.868 -0.075 0.000 0.921 150 T HN 0.596 nan 8.240 nan 0.000 0.480 151 G N 1.030 109.846 108.800 0.027 0.000 2.179 151 G HA2 -0.253 3.708 3.960 0.001 0.000 0.260 151 G HA3 -0.253 3.708 3.960 0.001 0.000 0.260 151 G C -0.071 174.800 174.900 -0.049 0.000 0.977 151 G CA 0.008 45.103 45.100 -0.008 0.000 0.641 151 G HN 0.652 nan 8.290 nan 0.000 0.533 152 F N 2.582 122.417 119.950 -0.191 0.000 2.578 152 F HA 0.484 5.011 4.527 0.000 0.000 0.376 152 F C 0.767 176.315 175.800 -0.420 0.000 1.085 152 F CA 1.272 59.057 58.000 -0.357 0.000 1.260 152 F CB 0.819 39.527 39.000 -0.486 0.000 1.095 152 F HN 0.032 nan 8.300 nan 0.000 0.573 153 T N 5.865 119.922 114.554 -0.829 0.000 2.863 153 T HA 0.311 4.661 4.350 0.001 0.000 0.285 153 T C -1.133 173.230 174.700 -0.563 0.000 1.009 153 T CA -0.512 61.313 62.100 -0.457 0.000 0.989 153 T CB 1.082 69.754 68.868 -0.327 0.000 1.004 153 T HN 0.470 nan 8.240 nan 0.000 0.455 154 W N 2.832 124.036 121.300 -0.160 0.000 2.736 154 W HA 0.614 5.275 4.660 0.001 0.000 0.335 154 W C -1.117 175.246 176.519 -0.260 0.000 1.059 154 W CA -0.872 56.363 57.345 -0.183 0.000 1.226 154 W CB 1.539 30.987 29.460 -0.021 0.000 1.416 154 W HN 0.302 nan 8.180 nan 0.000 0.505 155 L N 3.139 124.219 121.223 -0.240 0.000 2.341 155 L HA 0.498 4.838 4.340 0.001 0.000 0.278 155 L C -1.374 175.211 176.870 -0.474 0.000 1.005 155 L CA -1.052 53.655 54.840 -0.222 0.000 0.818 155 L CB 1.447 43.418 42.059 -0.147 0.000 1.259 155 L HN 0.284 nan 8.230 nan 0.000 0.418 156 Y N 2.876 123.233 120.300 0.094 0.000 2.346 156 Y HA 0.377 4.928 4.550 0.001 0.000 0.332 156 Y C -2.274 173.736 175.900 0.183 0.000 0.985 156 Y CA -2.560 55.607 58.100 0.111 0.000 1.112 156 Y CB 1.786 40.316 38.460 0.117 0.000 1.170 156 Y HN 0.364 nan 8.280 nan 0.000 0.447 157 P HA 0.132 nan 4.420 nan 0.000 0.276 157 P C -0.253 177.385 177.300 0.562 0.000 1.230 157 P CA 0.019 63.349 63.100 0.384 0.000 0.776 157 P CB 1.534 33.237 31.700 0.006 0.000 0.888 158 T N -0.713 114.294 114.554 0.755 0.000 2.864 158 T HA 0.429 4.779 4.350 0.001 0.000 0.289 158 T C 0.701 175.764 174.700 0.605 0.000 1.082 158 T CA -0.776 61.729 62.100 0.675 0.000 1.009 158 T CB 1.866 71.014 68.868 0.468 0.000 1.234 158 T HN 0.215 nan 8.240 nan 0.000 0.526 159 K N -0.169 120.390 120.400 0.264 0.000 2.361 159 K HA 0.575 4.895 4.320 0.001 0.000 0.194 159 K C 0.482 177.159 176.600 0.128 0.000 1.032 159 K CA 0.086 56.443 56.287 0.117 0.000 1.048 159 K CB 0.741 33.186 32.500 -0.091 0.000 0.842 159 K HN 0.766 nan 8.250 nan 0.000 0.526 160 A N 1.581 124.376 122.820 -0.041 0.000 2.604 160 A HA 0.364 4.684 4.320 0.001 0.000 0.295 160 A C -2.796 174.298 177.584 -0.816 0.000 1.067 160 A CA -1.180 50.603 52.037 -0.423 0.000 0.683 160 A CB 1.180 20.015 19.000 -0.274 0.000 1.281 160 A HN -0.163 nan 8.150 nan 0.000 0.407 161 P HA 0.154 nan 4.420 nan 0.000 0.220 161 P C -0.091 176.640 177.300 -0.949 0.000 1.806 161 P CA 0.285 62.355 63.100 -1.717 0.000 0.976 161 P CB -0.432 30.361 31.700 -1.513 0.000 1.952 162 S N -0.965 114.395 115.700 -0.565 0.000 2.651 162 S HA 0.336 4.806 4.470 0.001 0.000 0.291 162 S C 1.373 175.856 174.600 -0.195 0.000 1.141 162 S CA -0.370 57.642 58.200 -0.314 0.000 1.027 162 S CB 0.748 63.824 63.200 -0.207 0.000 1.043 162 S HN 0.032 nan 8.310 nan 0.000 0.530 163 T N 2.250 116.702 114.554 -0.169 0.000 2.684 163 T HA -0.167 4.184 4.350 0.001 0.000 0.267 163 T C 2.278 176.953 174.700 -0.042 0.000 1.036 163 T CA 2.132 64.173 62.100 -0.098 0.000 1.148 163 T CB -0.832 68.026 68.868 -0.016 0.000 0.863 163 T HN 0.904 nan 8.240 nan 0.000 0.436 164 S N 2.151 117.830 115.700 -0.035 0.000 2.359 164 S HA -0.078 4.393 4.470 0.001 0.000 0.224 164 S C 2.411 177.003 174.600 -0.012 0.000 1.035 164 S CA 1.153 59.346 58.200 -0.013 0.000 1.018 164 S CB -0.709 62.486 63.200 -0.007 0.000 0.876 164 S HN 0.519 nan 8.310 nan 0.000 0.448 165 A N 1.459 124.279 122.820 -0.001 0.000 1.968 165 A HA 0.050 4.370 4.320 0.001 0.000 0.217 165 A C 2.379 179.987 177.584 0.040 0.000 1.169 165 A CA 1.773 53.840 52.037 0.051 0.000 0.638 165 A CB -1.466 17.596 19.000 0.103 0.000 0.812 165 A HN 0.595 nan 8.150 nan 0.000 0.446 166 T N -0.343 114.227 114.554 0.027 0.000 2.708 166 T HA -0.119 4.231 4.350 0.001 0.000 0.266 166 T C 1.879 176.462 174.700 -0.195 0.000 1.037 166 T CA 1.610 63.684 62.100 -0.042 0.000 1.146 166 T CB -0.412 68.413 68.868 -0.072 0.000 0.865 166 T HN 0.146 nan 8.240 nan 0.000 0.435 167 V N 1.546 121.328 119.914 -0.219 0.000 2.295 167 V HA -0.178 3.942 4.120 0.001 0.000 0.246 167 V C 2.509 178.471 176.094 -0.220 0.000 1.049 167 V CA 1.571 63.614 62.300 -0.430 0.000 1.024 167 V CB -0.488 31.156 31.823 -0.299 0.000 0.648 167 V HN 0.468 nan 8.190 nan 0.000 0.447 168 K N -0.031 120.313 120.400 -0.094 0.000 2.044 168 K HA -0.198 4.122 4.320 0.001 0.000 0.210 168 K C 2.405 178.941 176.600 -0.106 0.000 1.049 168 K CA 1.956 58.221 56.287 -0.037 0.000 0.927 168 K CB -0.398 32.111 32.500 0.014 0.000 0.713 168 K HN 0.369 nan 8.250 nan 0.000 0.443 169 S N 1.215 116.782 115.700 -0.220 0.000 2.368 169 S HA -0.030 4.441 4.470 0.001 0.000 0.224 169 S C 1.907 176.168 174.600 -0.565 0.000 1.029 169 S CA 0.916 58.783 58.200 -0.555 0.000 0.988 169 S CB -0.097 62.670 63.200 -0.722 0.000 0.838 169 S HN 0.199 nan 8.310 nan 0.000 0.462 170 L N 1.530 122.553 121.223 -0.335 0.000 2.240 170 L HA -0.022 4.318 4.340 0.001 0.000 0.211 170 L C 1.951 178.892 176.870 0.118 0.000 1.106 170 L CA 0.487 55.245 54.840 -0.137 0.000 0.793 170 L CB -0.569 41.373 42.059 -0.195 0.000 0.927 170 L HN 0.241 nan 8.230 nan 0.000 0.446 171 N N 0.027 118.803 118.700 0.128 0.000 2.120 171 N HA -0.148 4.593 4.740 0.001 0.000 0.188 171 N C 1.905 177.475 175.510 0.099 0.000 1.024 171 N CA 1.174 54.342 53.050 0.196 0.000 0.852 171 N CB -0.432 38.166 38.487 0.185 0.000 1.003 171 N HN 0.095 nan 8.380 nan 0.000 0.424 172 V N 1.399 121.336 119.914 0.038 0.000 2.343 172 V HA -0.164 3.957 4.120 0.001 0.000 0.247 172 V C 2.329 178.477 176.094 0.089 0.000 1.051 172 V CA 1.072 63.418 62.300 0.078 0.000 1.036 172 V CB -0.532 31.365 31.823 0.123 0.000 0.654 172 V HN 0.209 nan 8.190 nan 0.000 0.451 173 L N 1.225 122.463 121.223 0.026 0.000 2.056 173 L HA -0.114 4.226 4.340 0.001 0.000 0.207 173 L C 2.532 179.393 176.870 -0.016 0.000 1.078 173 L CA 2.786 57.607 54.840 -0.032 0.000 0.749 173 L CB -1.218 40.735 42.059 -0.176 0.000 0.901 173 L HN 0.565 nan 8.230 nan 0.000 0.433 174 T N -4.255 110.329 114.554 0.051 0.000 3.160 174 T HA 0.003 4.354 4.350 0.001 0.000 0.257 174 T C 1.818 176.513 174.700 -0.009 0.000 1.147 174 T CA 0.826 62.944 62.100 0.030 0.000 1.064 174 T CB -0.616 68.297 68.868 0.076 0.000 0.949 174 T HN 0.305 nan 8.240 nan 0.000 0.526 175 S N 1.481 117.196 115.700 0.025 0.000 2.402 175 S HA -0.053 4.417 4.470 0.001 0.000 0.233 175 S C 1.732 176.335 174.600 0.005 0.000 1.030 175 S CA 0.943 59.156 58.200 0.022 0.000 1.003 175 S CB -0.327 62.909 63.200 0.060 0.000 0.813 175 S HN 0.420 nan 8.310 nan 0.000 0.477 176 I N 0.591 121.168 120.570 0.012 0.000 2.235 176 I HA 0.249 4.420 4.170 0.001 0.000 0.241 176 I C 1.079 177.099 176.117 -0.162 0.000 1.085 176 I CA 0.325 61.632 61.300 0.012 0.000 1.378 176 I CB -1.370 36.728 38.000 0.164 0.000 1.076 176 I HN 0.226 nan 8.210 nan 0.000 0.415 177 A N 0.052 122.694 122.820 -0.298 0.000 2.610 177 A HA 0.653 4.973 4.320 0.001 0.000 0.291 177 A C -1.166 176.168 177.584 -0.416 0.000 1.086 177 A CA -0.470 51.218 52.037 -0.582 0.000 0.677 177 A CB 1.354 19.427 19.000 -1.546 0.000 1.278 177 A HN -0.028 nan 8.150 nan 0.000 0.414 178 I N 2.353 122.689 120.570 -0.390 0.000 2.404 178 I HA 0.432 4.603 4.170 0.001 0.000 0.293 178 I C -2.214 173.710 176.117 -0.322 0.000 0.992 178 I CA -1.712 59.416 61.300 -0.286 0.000 1.149 178 I CB 1.801 39.658 38.000 -0.239 0.000 1.315 178 I HN 0.503 nan 8.210 nan 0.000 0.446 179 P HA 0.374 nan 4.420 nan 0.000 0.284 179 P C 0.042 177.178 177.300 -0.274 0.000 1.258 179 P CA -0.628 62.206 63.100 -0.445 0.000 0.824 179 P CB 1.834 32.919 31.700 -1.025 0.000 1.038 180 K N 0.123 120.411 120.400 -0.187 0.000 2.002 180 K HA 0.037 4.358 4.320 0.001 0.000 0.209 180 K C 0.444 176.982 176.600 -0.103 0.000 1.048 180 K CA 1.219 57.433 56.287 -0.122 0.000 0.930 180 K CB -0.143 32.311 32.500 -0.077 0.000 0.714 180 K HN 0.261 nan 8.250 nan 0.000 0.438 181 V N 1.551 121.393 119.914 -0.120 0.000 2.656 181 V HA 0.330 4.450 4.120 0.001 0.000 0.307 181 V C -0.619 175.381 176.094 -0.158 0.000 1.051 181 V CA -0.741 61.498 62.300 -0.102 0.000 0.893 181 V CB 2.051 33.841 31.823 -0.054 0.000 0.999 181 V HN 0.110 nan 8.190 nan 0.000 0.426 182 I N 3.461 123.933 120.570 -0.164 0.000 2.355 182 I HA 0.376 4.547 4.170 0.001 0.000 0.288 182 I C -0.393 175.561 176.117 -0.272 0.000 0.999 182 I CA -0.440 60.788 61.300 -0.120 0.000 1.163 182 I CB 1.187 39.196 38.000 0.016 0.000 1.316 182 I HN 0.720 nan 8.210 nan 0.000 0.454 183 H N 5.751 124.556 119.070 -0.443 0.000 2.562 183 H HA 0.501 5.057 4.556 0.001 0.000 0.314 183 H C -0.217 174.900 175.328 -0.352 0.000 1.079 183 H CA -0.195 55.561 56.048 -0.487 0.000 1.349 183 H CB 0.953 30.272 29.762 -0.738 0.000 1.432 183 H HN 0.650 nan 8.280 nan 0.000 0.479 184 S N 2.834 118.304 115.700 -0.382 0.000 2.697 184 S HA 0.339 4.810 4.470 0.001 0.000 0.289 184 S C -0.742 173.905 174.600 0.079 0.000 1.149 184 S CA -0.925 57.176 58.200 -0.164 0.000 0.850 184 S CB 1.692 64.543 63.200 -0.581 0.000 1.151 184 S HN 0.769 nan 8.310 nan 0.000 0.491 185 D N -0.111 120.440 120.400 0.252 0.000 2.447 185 D HA 0.210 4.851 4.640 0.001 0.000 0.265 185 D C 0.164 176.707 176.300 0.406 0.000 1.250 185 D CA -0.500 53.690 54.000 0.316 0.000 1.046 185 D CB -0.017 40.946 40.800 0.271 0.000 1.095 185 D HN 0.640 nan 8.370 nan 0.000 0.555 186 Q N -0.697 119.235 119.800 0.219 0.000 2.225 186 Q HA 0.257 4.597 4.340 0.001 0.000 0.222 186 Q C 0.491 176.519 176.000 0.047 0.000 0.887 186 Q CA -0.420 55.443 55.803 0.101 0.000 0.958 186 Q CB 0.371 29.059 28.738 -0.082 0.000 1.058 186 Q HN 0.556 nan 8.270 nan 0.000 0.459 187 G N 0.209 109.090 108.800 0.136 0.000 2.474 187 G HA2 0.078 4.038 3.960 0.001 0.000 0.233 187 G HA3 0.078 4.038 3.960 0.001 0.000 0.233 187 G C 0.987 175.763 174.900 -0.207 0.000 1.278 187 G CA 0.252 45.311 45.100 -0.068 0.000 0.861 187 G HN 0.376 nan 8.290 nan 0.000 0.567 188 A N 2.257 124.936 122.820 -0.235 0.000 1.948 188 A HA 0.033 4.354 4.320 0.001 0.000 0.220 188 A C 2.760 180.171 177.584 -0.288 0.000 1.177 188 A CA 2.570 54.478 52.037 -0.215 0.000 0.636 188 A CB -0.635 18.253 19.000 -0.187 0.000 0.815 188 A HN 1.489 nan 8.150 nan 0.000 0.449 189 A N -1.568 120.936 122.820 -0.527 0.000 2.067 189 A HA 0.122 4.442 4.320 0.001 0.000 0.219 189 A C 1.626 178.886 177.584 -0.539 0.000 1.158 189 A CA 1.400 53.085 52.037 -0.588 0.000 0.661 189 A CB -0.550 18.002 19.000 -0.747 0.000 0.801 189 A HN 0.496 nan 8.150 nan 0.000 0.452 190 F N -0.415 119.430 119.950 -0.175 0.000 2.714 190 F HA 0.096 4.623 4.527 0.001 0.000 0.294 190 F C 2.282 178.261 175.800 0.298 0.000 1.120 190 F CA 1.078 58.978 58.000 -0.167 0.000 1.398 190 F CB -0.633 38.373 39.000 0.011 0.000 1.120 190 F HN 0.247 nan 8.300 nan 0.000 0.589 191 T N -3.060 111.628 114.554 0.223 0.000 3.040 191 T HA 0.128 4.479 4.350 0.001 0.000 0.250 191 T C 0.943 175.682 174.700 0.066 0.000 1.058 191 T CA 0.207 62.334 62.100 0.045 0.000 0.988 191 T CB -0.645 68.117 68.868 -0.176 0.000 0.993 191 T HN 0.102 nan 8.240 nan 0.000 0.519 192 S N 1.985 117.748 115.700 0.106 0.000 2.573 192 S HA 0.198 4.668 4.470 0.001 0.000 0.277 192 S C 1.583 176.281 174.600 0.163 0.000 1.346 192 S CA -0.038 58.219 58.200 0.095 0.000 1.034 192 S CB 1.124 64.368 63.200 0.073 0.000 0.879 192 S HN 0.471 nan 8.310 nan 0.000 0.528 193 S N 1.555 117.320 115.700 0.110 0.000 2.414 193 S HA -0.091 4.379 4.470 0.001 0.000 0.227 193 S C 1.721 176.405 174.600 0.140 0.000 1.022 193 S CA 0.976 59.244 58.200 0.113 0.000 0.958 193 S CB -1.434 61.806 63.200 0.068 0.000 0.797 193 S HN 0.808 nan 8.310 nan 0.000 0.493 194 T N 2.033 116.672 114.554 0.141 0.000 2.665 194 T HA -0.097 4.254 4.350 0.001 0.000 0.268 194 T C 1.267 176.119 174.700 0.254 0.000 1.035 194 T CA 1.716 63.914 62.100 0.164 0.000 1.151 194 T CB -0.637 68.313 68.868 0.136 0.000 0.862 194 T HN 0.462 nan 8.240 nan 0.000 0.438 195 F N 1.929 121.961 119.950 0.136 0.000 2.186 195 F HA 0.101 4.628 4.527 0.000 0.000 0.299 195 F C 2.404 178.370 175.800 0.277 0.000 1.090 195 F CA 0.585 58.700 58.000 0.192 0.000 1.307 195 F CB -0.655 38.447 39.000 0.171 0.000 1.019 195 F HN 0.140 nan 8.300 nan 0.000 0.489 196 A N -0.105 122.856 122.820 0.234 0.000 1.902 196 A HA -0.201 4.119 4.320 0.001 0.000 0.217 196 A C 2.153 179.768 177.584 0.051 0.000 1.181 196 A CA 1.882 53.996 52.037 0.129 0.000 0.623 196 A CB -0.827 18.272 19.000 0.164 0.000 0.818 196 A HN 0.506 nan 8.150 nan 0.000 0.443 197 E N -1.605 118.646 120.200 0.084 0.000 2.051 197 E HA -0.236 4.114 4.350 0.001 0.000 0.192 197 E C 1.734 178.352 176.600 0.029 0.000 0.991 197 E CA 1.322 57.753 56.400 0.052 0.000 0.799 197 E CB -0.284 29.462 29.700 0.075 0.000 0.748 197 E HN 0.835 nan 8.360 nan 0.000 0.449 198 W N 1.377 122.607 121.300 -0.117 0.000 2.321 198 W HA -0.294 4.367 4.660 0.000 0.000 0.306 198 W C 2.230 178.613 176.519 -0.226 0.000 1.217 198 W CA 2.334 59.586 57.345 -0.154 0.000 1.257 198 W CB -0.245 29.124 29.460 -0.151 0.000 1.145 198 W HN 0.050 nan 8.180 nan 0.000 0.509 199 A N 0.124 122.846 122.820 -0.163 0.000 1.897 199 A HA -0.159 4.162 4.320 0.001 0.000 0.215 199 A C 2.044 179.435 177.584 -0.322 0.000 1.181 199 A CA 1.747 53.568 52.037 -0.360 0.000 0.620 199 A CB -0.876 17.993 19.000 -0.219 0.000 0.821 199 A HN 0.367 nan 8.150 nan 0.000 0.443 200 K N -0.069 120.216 120.400 -0.190 0.000 2.026 200 K HA -0.183 4.137 4.320 0.001 0.000 0.208 200 K C 1.820 178.309 176.600 -0.184 0.000 1.048 200 K CA 1.614 57.817 56.287 -0.140 0.000 0.929 200 K CB -0.220 32.238 32.500 -0.070 0.000 0.713 200 K HN 0.594 nan 8.250 nan 0.000 0.439 201 E N -0.190 119.880 120.200 -0.216 0.000 2.233 201 E HA -0.222 4.128 4.350 0.001 0.000 0.199 201 E C 1.458 177.879 176.600 -0.299 0.000 1.004 201 E CA 1.228 57.486 56.400 -0.236 0.000 0.819 201 E CB 0.031 29.576 29.700 -0.258 0.000 0.738 201 E HN 0.273 nan 8.360 nan 0.000 0.478 202 R N -1.384 118.874 120.500 -0.402 0.000 2.476 202 R HA 0.157 4.498 4.340 0.001 0.000 0.276 202 R C 0.939 177.062 176.300 -0.295 0.000 0.941 202 R CA 0.411 56.270 56.100 -0.402 0.000 1.088 202 R CB 1.204 31.130 30.300 -0.622 0.000 1.216 202 R HN 0.173 nan 8.270 nan 0.000 0.533 203 G N 1.792 110.452 108.800 -0.234 0.000 2.155 203 G HA2 -0.284 3.677 3.960 0.001 0.000 0.257 203 G HA3 -0.284 3.677 3.960 0.001 0.000 0.257 203 G C 0.164 174.971 174.900 -0.155 0.000 0.983 203 G CA -0.028 44.972 45.100 -0.165 0.000 0.676 203 G HN 0.258 nan 8.290 nan 0.000 0.528 204 I N 1.033 121.482 120.570 -0.202 0.000 2.396 204 I HA 0.234 4.404 4.170 0.001 0.000 0.289 204 I C 0.813 176.881 176.117 -0.082 0.000 1.056 204 I CA -0.903 60.298 61.300 -0.166 0.000 1.365 204 I CB 0.743 38.605 38.000 -0.230 0.000 1.407 204 I HN 0.207 nan 8.210 nan 0.000 0.509 205 H N 7.321 126.305 119.070 -0.142 0.000 2.742 205 H HA 0.365 4.922 4.556 0.001 0.000 0.302 205 H C -0.800 174.441 175.328 -0.146 0.000 1.069 205 H CA -0.161 55.815 56.048 -0.120 0.000 1.446 205 H CB 0.599 30.300 29.762 -0.101 0.000 1.462 205 H HN 0.427 nan 8.280 nan 0.000 0.499 206 L N 5.045 125.911 121.223 -0.596 0.000 2.290 206 L HA 0.278 4.619 4.340 0.001 0.000 0.284 206 L C 0.351 176.638 176.870 -0.971 0.000 1.078 206 L CA -0.130 54.312 54.840 -0.664 0.000 0.815 206 L CB 0.866 42.676 42.059 -0.415 0.000 1.162 206 L HN 0.677 nan 8.230 nan 0.000 0.435 207 E N 3.252 122.896 120.200 -0.926 0.000 2.224 207 E HA 0.453 4.803 4.350 0.001 0.000 0.265 207 E C -1.639 174.386 176.600 -0.958 0.000 0.878 207 E CA -0.633 55.340 56.400 -0.712 0.000 0.759 207 E CB 1.383 30.834 29.700 -0.416 0.000 1.164 207 E HN 0.269 nan 8.360 nan 0.000 0.414 208 F N 1.544 121.282 119.950 -0.352 0.000 2.469 208 F HA 0.339 4.866 4.527 0.000 0.000 0.332 208 F C 0.716 176.363 175.800 -0.255 0.000 1.103 208 F CA -0.649 57.161 58.000 -0.317 0.000 0.979 208 F CB 1.985 40.916 39.000 -0.115 0.000 1.137 208 F HN 0.266 nan 8.300 nan 0.000 0.463 209 S N 0.736 116.461 115.700 0.042 0.000 2.573 209 S HA 0.159 4.630 4.470 0.001 0.000 0.277 209 S C 0.157 174.879 174.600 0.203 0.000 1.346 209 S CA -0.707 57.653 58.200 0.266 0.000 1.034 209 S CB 0.326 63.757 63.200 0.385 0.000 0.879 209 S HN 0.727 nan 8.310 nan 0.000 0.528 210 T N 1.562 116.231 114.554 0.192 0.000 2.906 210 T HA 0.231 4.581 4.350 0.001 0.000 0.320 210 T C -2.669 172.113 174.700 0.137 0.000 1.088 210 T CA -1.281 60.899 62.100 0.133 0.000 1.120 210 T CB -0.490 68.426 68.868 0.080 0.000 1.000 210 T HN 0.278 nan 8.240 nan 0.000 0.550 211 P HA 0.180 nan 4.420 nan 0.000 0.275 211 P C -0.493 176.872 177.300 0.108 0.000 1.228 211 P CA -0.444 62.630 63.100 -0.043 0.000 0.786 211 P CB -0.266 31.408 31.700 -0.042 0.000 0.927 212 Y N -0.917 119.476 120.300 0.155 0.000 3.108 212 Y HA -0.253 4.298 4.550 0.001 0.000 0.208 212 Y C 0.566 176.594 175.900 0.213 0.000 1.245 212 Y CA 1.004 59.191 58.100 0.145 0.000 1.171 212 Y CB -2.718 35.805 38.460 0.104 0.000 1.331 212 Y HN 0.569 nan 8.280 nan 0.000 0.534 213 H N -0.099 119.071 119.070 0.166 0.000 2.562 213 H HA 0.191 4.747 4.556 0.001 0.000 0.230 213 H C -2.245 173.161 175.328 0.131 0.000 1.415 213 H CA -1.735 54.402 56.048 0.149 0.000 1.454 213 H CB 1.384 31.235 29.762 0.149 0.000 1.716 213 H HN 0.001 nan 8.280 nan 0.000 0.538 214 P HA -0.131 nan 4.420 nan 0.000 0.221 214 P C 1.240 178.495 177.300 -0.074 0.000 1.145 214 P CA 0.903 64.004 63.100 0.001 0.000 0.795 214 P CB 0.393 32.100 31.700 0.011 0.000 0.775 215 Q N -0.566 119.077 119.800 -0.262 0.000 2.248 215 Q HA -0.115 4.225 4.340 0.001 0.000 0.208 215 Q C 2.217 178.185 176.000 -0.053 0.000 0.984 215 Q CA 1.658 57.335 55.803 -0.209 0.000 0.875 215 Q CB -1.027 27.515 28.738 -0.327 0.000 0.910 215 Q HN 0.225 nan 8.270 nan 0.000 0.433 216 S N -0.417 115.330 115.700 0.077 0.000 2.406 216 S HA -0.023 4.447 4.470 0.001 0.000 0.228 216 S C 1.443 176.104 174.600 0.101 0.000 1.020 216 S CA 0.757 59.085 58.200 0.214 0.000 0.965 216 S CB 0.021 63.469 63.200 0.414 0.000 0.798 216 S HN 0.228 nan 8.310 nan 0.000 0.488 217 S N 1.086 116.857 115.700 0.118 0.000 2.679 217 S HA 0.210 4.680 4.470 0.001 0.000 0.233 217 S C 1.820 176.370 174.600 -0.084 0.000 0.951 217 S CA 0.037 58.282 58.200 0.075 0.000 0.973 217 S CB -0.108 63.206 63.200 0.189 0.000 0.778 217 S HN 0.605 nan 8.310 nan 0.000 0.477 218 G N 2.716 111.433 108.800 -0.137 0.000 2.547 218 G HA2 -0.299 3.661 3.960 0.001 0.000 0.221 218 G HA3 -0.299 3.661 3.960 0.001 0.000 0.221 218 G C 1.629 176.382 174.900 -0.245 0.000 1.140 218 G CA 0.883 45.883 45.100 -0.167 0.000 0.760 218 G HN 0.374 nan 8.290 nan 0.000 0.583 219 K N -0.237 119.880 120.400 -0.471 0.000 2.020 219 K HA -0.075 4.246 4.320 0.001 0.000 0.212 219 K C 2.599 179.033 176.600 -0.277 0.000 1.050 219 K CA 1.545 57.525 56.287 -0.512 0.000 0.929 219 K CB -0.796 31.063 32.500 -1.069 0.000 0.714 219 K HN 0.294 nan 8.250 nan 0.000 0.443 220 V N 1.352 121.150 119.914 -0.192 0.000 2.535 220 V HA -0.127 3.994 4.120 0.001 0.000 0.246 220 V C 1.956 178.023 176.094 -0.045 0.000 1.045 220 V CA 1.457 63.727 62.300 -0.050 0.000 1.058 220 V CB -0.071 31.785 31.823 0.055 0.000 0.689 220 V HN 0.226 nan 8.190 nan 0.000 0.461 221 E N 0.609 120.782 120.200 -0.045 0.000 2.097 221 E HA -0.272 4.079 4.350 0.001 0.000 0.196 221 E C 2.323 178.895 176.600 -0.048 0.000 1.000 221 E CA 1.716 58.099 56.400 -0.028 0.000 0.804 221 E CB -0.451 29.233 29.700 -0.028 0.000 0.740 221 E HN 0.508 nan 8.360 nan 0.000 0.454 222 R N 1.310 121.765 120.500 -0.075 0.000 2.148 222 R HA -0.085 4.256 4.340 0.001 0.000 0.227 222 R C 1.969 178.227 176.300 -0.069 0.000 1.103 222 R CA 1.433 57.490 56.100 -0.072 0.000 0.983 222 R CB -0.150 30.099 30.300 -0.084 0.000 0.874 222 R HN -0.099 nan 8.270 nan 0.000 0.451 223 K N 0.293 120.649 120.400 -0.074 0.000 2.103 223 K HA 0.032 4.352 4.320 0.001 0.000 0.204 223 K C 1.439 177.999 176.600 -0.066 0.000 1.052 223 K CA 1.371 57.613 56.287 -0.075 0.000 0.945 223 K CB -0.204 32.247 32.500 -0.081 0.000 0.722 223 K HN 0.177 nan 8.250 nan 0.000 0.443 224 N N 0.254 118.924 118.700 -0.050 0.000 2.060 224 N HA -0.205 4.535 4.740 0.001 0.000 0.195 224 N C 1.738 177.217 175.510 -0.052 0.000 1.028 224 N CA 1.584 54.608 53.050 -0.044 0.000 0.861 224 N CB -0.905 37.569 38.487 -0.020 0.000 1.029 224 N HN 0.186 nan 8.380 nan 0.000 0.428 225 S N 0.748 116.419 115.700 -0.049 0.000 2.359 225 S HA -0.164 4.306 4.470 0.001 0.000 0.222 225 S C 1.249 175.816 174.600 -0.055 0.000 1.038 225 S CA 1.539 59.710 58.200 -0.049 0.000 1.051 225 S CB -0.343 62.830 63.200 -0.045 0.000 0.944 225 S HN 0.247 nan 8.310 nan 0.000 0.433 226 D N 0.811 121.175 120.400 -0.060 0.000 2.178 226 D HA -0.039 4.601 4.640 0.001 0.000 0.201 226 D C 1.890 178.149 176.300 -0.068 0.000 0.980 226 D CA 0.943 54.906 54.000 -0.063 0.000 0.842 226 D CB -0.373 40.385 40.800 -0.070 0.000 0.948 226 D HN 0.464 nan 8.370 nan 0.000 0.472 227 I N 0.786 121.312 120.570 -0.074 0.000 2.202 227 I HA -0.237 3.934 4.170 0.001 0.000 0.242 227 I C 2.350 178.420 176.117 -0.077 0.000 1.091 227 I CA 1.139 62.391 61.300 -0.080 0.000 1.368 227 I CB -0.041 37.908 38.000 -0.084 0.000 1.058 227 I HN -0.105 nan 8.210 nan 0.000 0.410 228 K N 0.229 120.582 120.400 -0.078 0.000 2.097 228 K HA -0.169 4.152 4.320 0.001 0.000 0.205 228 K C 2.276 178.840 176.600 -0.061 0.000 1.050 228 K CA 1.030 57.268 56.287 -0.082 0.000 0.938 228 K CB -0.151 32.300 32.500 -0.083 0.000 0.718 228 K HN 0.162 nan 8.250 nan 0.000 0.442 229 R N 0.933 121.402 120.500 -0.053 0.000 2.081 229 R HA -0.147 4.193 4.340 0.001 0.000 0.235 229 R C 2.218 178.496 176.300 -0.038 0.000 1.131 229 R CA 1.116 57.190 56.100 -0.043 0.000 0.960 229 R CB -0.184 30.091 30.300 -0.042 0.000 0.856 229 R HN 0.077 nan 8.270 nan 0.000 0.436 230 L N 0.696 121.894 121.223 -0.043 0.000 2.072 230 L HA -0.033 4.307 4.340 0.001 0.000 0.205 230 L C 1.940 178.796 176.870 -0.023 0.000 1.079 230 L CA 1.496 56.315 54.840 -0.036 0.000 0.752 230 L CB -0.372 41.659 42.059 -0.046 0.000 0.906 230 L HN 0.243 nan 8.230 nan 0.000 0.436 231 L N -1.141 120.068 121.223 -0.024 0.000 2.012 231 L HA -0.244 4.097 4.340 0.001 0.000 0.210 231 L C 2.356 179.229 176.870 0.006 0.000 1.073 231 L CA 1.860 56.700 54.840 -0.000 0.000 0.748 231 L CB -0.944 41.105 42.059 -0.016 0.000 0.891 231 L HN 0.274 nan 8.230 nan 0.000 0.431 232 T N -0.365 114.182 114.554 -0.013 0.000 2.684 232 T HA -0.220 4.131 4.350 0.001 0.000 0.267 232 T C 1.871 176.571 174.700 -0.001 0.000 1.036 232 T CA 1.436 63.531 62.100 -0.007 0.000 1.148 232 T CB -0.115 68.742 68.868 -0.019 0.000 0.863 232 T HN 0.302 nan 8.240 nan 0.000 0.436 233 K N 0.763 121.159 120.400 -0.007 0.000 2.097 233 K HA 0.025 4.345 4.320 0.001 0.000 0.206 233 K C 2.187 178.788 176.600 0.002 0.000 1.049 233 K CA 1.033 57.316 56.287 -0.006 0.000 0.933 233 K CB -0.336 32.156 32.500 -0.013 0.000 0.717 233 K HN 0.327 nan 8.250 nan 0.000 0.442 234 L N 0.667 121.894 121.223 0.006 0.000 2.291 234 L HA -0.067 4.273 4.340 0.001 0.000 0.214 234 L C 1.856 178.741 176.870 0.025 0.000 1.120 234 L CA 0.585 55.433 54.840 0.014 0.000 0.799 234 L CB -0.156 41.912 42.059 0.016 0.000 0.925 234 L HN 0.149 nan 8.230 nan 0.000 0.446 235 L N -0.776 120.465 121.223 0.031 0.000 2.592 235 L HA 0.111 4.451 4.340 0.001 0.000 0.227 235 L C 0.606 177.493 176.870 0.029 0.000 1.127 235 L CA -0.404 54.461 54.840 0.042 0.000 0.884 235 L CB 0.382 42.479 42.059 0.063 0.000 1.065 235 L HN -0.070 nan 8.230 nan 0.000 0.457 236 V N 1.420 121.345 119.914 0.018 0.000 2.617 236 V HA 0.051 4.171 4.120 0.001 0.000 0.304 236 V C 1.502 177.605 176.094 0.014 0.000 1.040 236 V CA 1.148 63.455 62.300 0.013 0.000 1.149 236 V CB 0.312 32.139 31.823 0.006 0.000 0.914 236 V HN 0.664 nan 8.190 nan 0.000 0.487 237 G N 4.635 113.443 108.800 0.013 0.000 2.203 237 G HA2 -0.274 3.687 3.960 0.001 0.000 0.263 237 G HA3 -0.274 3.687 3.960 0.001 0.000 0.263 237 G C 0.217 175.126 174.900 0.016 0.000 1.012 237 G CA 0.664 45.771 45.100 0.013 0.000 0.749 237 G HN 0.712 nan 8.290 nan 0.000 0.512 238 R N -0.337 120.176 120.500 0.022 0.000 2.837 238 R HA 0.537 4.878 4.340 0.001 0.000 0.271 238 R C -2.511 173.809 176.300 0.033 0.000 0.993 238 R CA -1.940 54.175 56.100 0.026 0.000 0.931 238 R CB 1.557 31.875 30.300 0.029 0.000 1.206 238 R HN 0.077 nan 8.270 nan 0.000 0.474 239 P HA -0.017 nan 4.420 nan 0.000 0.269 239 P C 0.098 177.437 177.300 0.065 0.000 1.209 239 P CA -0.035 63.090 63.100 0.041 0.000 0.776 239 P CB 0.373 32.090 31.700 0.030 0.000 0.876 240 T N -2.462 112.146 114.554 0.090 0.000 4.320 240 T HA 0.247 4.597 4.350 0.001 0.000 0.221 240 T C 0.768 175.586 174.700 0.197 0.000 0.896 240 T CA -0.530 61.664 62.100 0.157 0.000 0.928 240 T CB -1.352 67.622 68.868 0.177 0.000 1.369 240 T HN 0.522 nan 8.240 nan 0.000 0.836 241 K N 2.639 123.102 120.400 0.104 0.000 2.155 241 K HA 0.259 4.580 4.320 0.001 0.000 0.240 241 K C 0.917 177.543 176.600 0.043 0.000 1.193 241 K CA -0.750 55.545 56.287 0.014 0.000 1.104 241 K CB -1.187 31.313 32.500 -0.001 0.000 1.558 241 K HN 0.914 nan 8.250 nan 0.000 0.313 242 W N -0.277 121.070 121.300 0.078 0.000 2.863 242 W HA -0.048 4.613 4.660 0.001 0.000 0.258 242 W C 1.195 177.755 176.519 0.068 0.000 1.298 242 W CA 0.111 57.489 57.345 0.056 0.000 1.451 242 W CB -0.370 29.114 29.460 0.040 0.000 1.107 242 W HN 0.623 nan 8.180 nan 0.000 0.641 243 Y N 3.243 123.209 120.300 -0.556 0.000 2.128 243 Y HA -0.264 4.287 4.550 0.001 0.000 0.284 243 Y C 1.773 177.570 175.900 -0.172 0.000 1.154 243 Y CA 2.501 60.297 58.100 -0.506 0.000 1.149 243 Y CB -0.622 37.459 38.460 -0.632 0.000 0.976 243 Y HN -0.234 nan 8.280 nan 0.000 0.505 244 D N -0.115 120.279 120.400 -0.009 0.000 2.378 244 D HA -0.033 4.608 4.640 0.001 0.000 0.227 244 D C 1.493 177.763 176.300 -0.051 0.000 1.012 244 D CA 0.799 54.778 54.000 -0.036 0.000 0.905 244 D CB -0.022 40.803 40.800 0.042 0.000 0.895 244 D HN 0.445 nan 8.370 nan 0.000 0.532 245 L N -0.652 120.561 121.223 -0.017 0.000 2.609 245 L HA 0.147 4.487 4.340 0.001 0.000 0.230 245 L C 2.176 179.036 176.870 -0.017 0.000 1.087 245 L CA -0.039 54.804 54.840 0.006 0.000 0.874 245 L CB 0.341 42.436 42.059 0.059 0.000 1.114 245 L HN -0.036 nan 8.230 nan 0.000 0.488 246 L N 0.833 122.041 121.223 -0.025 0.000 2.010 246 L HA -0.229 4.111 4.340 0.001 0.000 0.219 246 L C -0.204 176.601 176.870 -0.108 0.000 1.077 246 L CA 2.082 56.892 54.840 -0.051 0.000 0.773 246 L CB -1.859 40.154 42.059 -0.075 0.000 0.892 246 L HN 0.251 nan 8.230 nan 0.000 0.436 247 P HA -0.130 nan 4.420 nan 0.000 0.215 247 P C 1.939 179.182 177.300 -0.095 0.000 1.157 247 P CA 1.195 64.224 63.100 -0.118 0.000 0.868 247 P CB -0.000 31.636 31.700 -0.106 0.000 0.788 248 V N -0.568 119.301 119.914 -0.074 0.000 2.343 248 V HA -0.199 3.922 4.120 0.001 0.000 0.247 248 V C 2.484 178.534 176.094 -0.074 0.000 1.051 248 V CA 1.743 64.007 62.300 -0.060 0.000 1.036 248 V CB -1.351 30.449 31.823 -0.038 0.000 0.654 248 V HN -0.032 nan 8.190 nan 0.000 0.451 249 V N -0.334 119.536 119.914 -0.074 0.000 2.270 249 V HA -0.344 3.776 4.120 0.001 0.000 0.245 249 V C 2.465 178.479 176.094 -0.133 0.000 1.043 249 V CA 2.379 64.628 62.300 -0.085 0.000 1.014 249 V CB -0.709 31.076 31.823 -0.064 0.000 0.645 249 V HN 0.606 nan 8.190 nan 0.000 0.447 250 Q N -0.471 119.233 119.800 -0.160 0.000 2.047 250 Q HA -0.321 4.019 4.340 0.001 0.000 0.211 250 Q C 2.270 178.112 176.000 -0.264 0.000 1.005 250 Q CA 2.773 58.431 55.803 -0.242 0.000 0.866 250 Q CB -0.322 28.270 28.738 -0.243 0.000 0.938 250 Q HN 0.552 nan 8.270 nan 0.000 0.414 251 L N 0.254 121.366 121.223 -0.185 0.000 2.056 251 L HA -0.084 4.256 4.340 0.001 0.000 0.207 251 L C 2.220 179.000 176.870 -0.149 0.000 1.078 251 L CA 2.098 56.843 54.840 -0.158 0.000 0.749 251 L CB -0.693 41.308 42.059 -0.096 0.000 0.901 251 L HN 0.303 nan 8.230 nan 0.000 0.433 252 A N -0.362 122.385 122.820 -0.123 0.000 1.883 252 A HA -0.178 4.142 4.320 0.001 0.000 0.217 252 A C 2.230 179.741 177.584 -0.121 0.000 1.186 252 A CA 2.144 54.121 52.037 -0.099 0.000 0.624 252 A CB -0.926 18.029 19.000 -0.076 0.000 0.822 252 A HN 0.504 nan 8.150 nan 0.000 0.444 253 L N -0.598 120.532 121.223 -0.155 0.000 2.109 253 L HA -0.119 4.221 4.340 0.001 0.000 0.207 253 L C 2.006 178.747 176.870 -0.215 0.000 1.086 253 L CA 0.914 55.653 54.840 -0.168 0.000 0.760 253 L CB -0.614 41.339 42.059 -0.176 0.000 0.910 253 L HN 0.322 nan 8.230 nan 0.000 0.437 254 N N 0.254 118.768 118.700 -0.310 0.000 2.453 254 N HA -0.121 4.620 4.740 0.001 0.000 0.183 254 N C 1.046 176.465 175.510 -0.150 0.000 1.041 254 N CA 0.868 53.686 53.050 -0.387 0.000 0.900 254 N CB -0.154 37.864 38.487 -0.782 0.000 0.961 254 N HN 0.384 nan 8.380 nan 0.000 0.443 255 N N -0.320 118.296 118.700 -0.140 0.000 2.214 255 N HA 0.051 4.791 4.740 0.001 0.000 0.214 255 N C -0.431 174.992 175.510 -0.144 0.000 1.132 255 N CA 0.129 53.105 53.050 -0.123 0.000 0.856 255 N CB 0.826 39.235 38.487 -0.129 0.000 1.020 255 N HN -0.011 nan 8.380 nan 0.000 0.509 256 T N 0.788 115.267 114.554 -0.126 0.000 2.856 256 T HA 0.248 4.599 4.350 0.001 0.000 0.292 256 T C -0.121 174.525 174.700 -0.090 0.000 0.980 256 T CA -0.112 61.942 62.100 -0.077 0.000 1.091 256 T CB 0.745 69.580 68.868 -0.056 0.000 0.936 256 T HN -0.014 nan 8.240 nan 0.000 0.503 257 Y N 1.633 121.913 120.300 -0.034 0.000 2.346 257 Y HA 0.261 4.811 4.550 0.001 0.000 0.330 257 Y C 1.161 177.040 175.900 -0.035 0.000 1.178 257 Y CA 0.077 58.160 58.100 -0.028 0.000 1.331 257 Y CB 0.842 39.267 38.460 -0.059 0.000 1.253 257 Y HN 0.509 nan 8.280 nan 0.000 0.529 258 S N 5.169 120.950 115.700 0.136 0.000 2.411 258 S HA 0.245 4.715 4.470 0.001 0.000 0.294 258 S C -1.817 172.824 174.600 0.067 0.000 1.115 258 S CA -1.616 56.629 58.200 0.076 0.000 1.071 258 S CB 0.669 63.907 63.200 0.064 0.000 0.967 258 S HN 0.434 nan 8.310 nan 0.000 0.488 259 P HA -0.117 nan 4.420 nan 0.000 0.218 259 P C 1.373 178.638 177.300 -0.059 0.000 1.146 259 P CA 0.538 63.617 63.100 -0.035 0.000 0.813 259 P CB 0.171 31.837 31.700 -0.056 0.000 0.778 260 V N -1.246 118.632 119.914 -0.060 0.000 2.788 260 V HA -0.078 4.042 4.120 0.001 0.000 0.251 260 V C 1.867 177.940 176.094 -0.034 0.000 1.068 260 V CA 1.331 63.562 62.300 -0.114 0.000 1.090 260 V CB -0.665 31.031 31.823 -0.212 0.000 0.710 260 V HN 0.003 nan 8.190 nan 0.000 0.467 261 L N -0.599 120.655 121.223 0.052 0.000 2.249 261 L HA 0.185 4.526 4.340 0.001 0.000 0.207 261 L C 1.365 178.294 176.870 0.098 0.000 1.090 261 L CA 0.463 55.400 54.840 0.161 0.000 0.802 261 L CB -0.175 42.020 42.059 0.226 0.000 0.947 261 L HN 0.182 nan 8.230 nan 0.000 0.453 262 K N -1.071 119.317 120.400 -0.021 0.000 3.281 262 K HA -0.211 4.109 4.320 0.001 0.000 0.295 262 K C -1.166 175.207 176.600 -0.378 0.000 1.233 262 K CA 0.954 57.114 56.287 -0.210 0.000 0.866 262 K CB -2.371 29.880 32.500 -0.415 0.000 1.265 262 K HN 0.286 nan 8.250 nan 0.000 0.482 263 Y N -0.441 120.013 120.300 0.256 0.000 2.588 263 Y HA 0.369 4.919 4.550 0.001 0.000 0.343 263 Y C 0.907 176.750 175.900 -0.095 0.000 1.065 263 Y CA -0.622 57.540 58.100 0.103 0.000 1.038 263 Y CB 1.645 40.146 38.460 0.068 0.000 1.297 263 Y HN 0.091 nan 8.280 nan 0.000 0.467 264 T N -1.986 112.493 114.554 -0.125 0.000 2.934 264 T HA 0.367 4.718 4.350 0.001 0.000 0.283 264 T C -2.374 172.331 174.700 0.010 0.000 1.005 264 T CA -2.355 59.636 62.100 -0.182 0.000 1.041 264 T CB 1.924 70.582 68.868 -0.350 0.000 1.042 264 T HN 0.269 nan 8.240 nan 0.000 0.505 265 P HA -0.098 nan 4.420 nan 0.000 0.218 265 P C 1.247 178.670 177.300 0.204 0.000 1.148 265 P CA 1.219 64.361 63.100 0.070 0.000 0.822 265 P CB -0.141 31.552 31.700 -0.012 0.000 0.784 266 H N 0.079 119.265 119.070 0.193 0.000 2.319 266 H HA -0.140 4.417 4.556 0.001 0.000 0.299 266 H C 1.984 177.432 175.328 0.201 0.000 1.092 266 H CA 1.920 58.172 56.048 0.340 0.000 1.302 266 H CB -0.354 29.601 29.762 0.321 0.000 1.373 266 H HN 0.092 nan 8.280 nan 0.000 0.497 267 Q N -0.057 119.873 119.800 0.217 0.000 2.124 267 Q HA -0.107 4.233 4.340 0.001 0.000 0.202 267 Q C 2.481 178.473 176.000 -0.013 0.000 0.977 267 Q CA 1.573 57.458 55.803 0.136 0.000 0.850 267 Q CB -0.003 28.853 28.738 0.196 0.000 0.901 267 Q HN 0.502 nan 8.270 nan 0.000 0.429 268 L N -0.039 121.159 121.223 -0.040 0.000 2.201 268 L HA -0.162 4.179 4.340 0.001 0.000 0.212 268 L C 2.127 178.872 176.870 -0.208 0.000 1.105 268 L CA 0.362 55.128 54.840 -0.122 0.000 0.775 268 L CB -0.213 41.799 42.059 -0.078 0.000 0.913 268 L HN 0.238 nan 8.230 nan 0.000 0.440 269 L N -1.532 119.490 121.223 -0.335 0.000 2.202 269 L HA 0.036 4.377 4.340 0.001 0.000 0.205 269 L C 1.666 178.102 176.870 -0.724 0.000 1.083 269 L CA 1.723 56.162 54.840 -0.669 0.000 0.790 269 L CB -0.066 41.288 42.059 -1.176 0.000 0.942 269 L HN 0.046 nan 8.230 nan 0.000 0.452 270 F N -1.475 118.308 119.950 -0.279 0.000 2.740 270 F HA 0.392 4.920 4.527 0.001 0.000 0.304 270 F C 1.820 177.544 175.800 -0.126 0.000 1.098 270 F CA 0.336 58.195 58.000 -0.235 0.000 1.258 270 F CB 0.106 38.872 39.000 -0.390 0.000 1.061 270 F HN 0.047 nan 8.300 nan 0.000 0.598 271 G N 2.055 110.881 108.800 0.043 0.000 2.168 271 G HA2 -0.332 3.628 3.960 0.001 0.000 0.263 271 G HA3 -0.332 3.628 3.960 0.001 0.000 0.263 271 G C 0.033 174.995 174.900 0.103 0.000 0.977 271 G CA 0.603 45.731 45.100 0.048 0.000 0.659 271 G HN 0.429 nan 8.290 nan 0.000 0.533 272 I N -0.420 120.242 120.570 0.154 0.000 2.753 272 I HA 0.342 4.512 4.170 0.001 0.000 0.291 272 I C -1.421 174.874 176.117 0.297 0.000 1.425 272 I CA -1.025 60.381 61.300 0.177 0.000 1.039 272 I CB 1.468 39.540 38.000 0.120 0.000 1.349 272 I HN -0.091 nan 8.210 nan 0.000 0.430 273 D N 4.857 125.414 120.400 0.263 0.000 2.399 273 D HA 0.228 4.869 4.640 0.001 0.000 0.241 273 D C 0.256 176.637 176.300 0.135 0.000 1.133 273 D CA 0.364 54.494 54.000 0.216 0.000 0.890 273 D CB 1.414 42.269 40.800 0.092 0.000 1.201 273 D HN 0.590 nan 8.370 nan 0.000 0.432 274 S N 1.552 117.239 115.700 -0.022 0.000 2.607 274 S HA 0.126 4.596 4.470 0.001 0.000 0.272 274 S C 0.505 175.065 174.600 -0.067 0.000 1.166 274 S CA -0.725 57.447 58.200 -0.047 0.000 1.021 274 S CB 0.402 63.553 63.200 -0.083 0.000 1.113 274 S HN 0.336 nan 8.310 nan 0.000 0.531 275 N N 1.785 120.451 118.700 -0.057 0.000 3.103 275 N HA 0.201 4.942 4.740 0.001 0.000 0.305 275 N C -0.248 175.231 175.510 -0.053 0.000 1.232 275 N CA -0.018 53.005 53.050 -0.045 0.000 1.190 275 N CB -0.921 37.546 38.487 -0.034 0.000 1.461 275 N HN 0.747 nan 8.380 nan 0.000 0.538 276 T N -1.490 113.027 114.554 -0.060 0.000 2.927 276 T HA 0.632 4.983 4.350 0.001 0.000 0.286 276 T C -2.652 172.045 174.700 -0.005 0.000 1.040 276 T CA -2.071 60.002 62.100 -0.046 0.000 1.010 276 T CB 1.179 69.997 68.868 -0.082 0.000 1.177 276 T HN -0.017 nan 8.240 nan 0.000 0.546 277 P HA 0.387 nan 4.420 nan 0.000 0.271 277 P C -0.435 177.012 177.300 0.246 0.000 1.216 277 P CA -0.086 63.062 63.100 0.080 0.000 0.776 277 P CB -0.296 31.519 31.700 0.191 0.000 0.881 278 F N -0.996 118.960 119.950 0.009 0.000 3.074 278 F HA -0.236 4.291 4.527 0.001 0.000 0.289 278 F C 0.918 176.746 175.800 0.047 0.000 0.863 278 F CA 0.308 58.326 58.000 0.029 0.000 1.121 278 F CB -2.156 36.868 39.000 0.041 0.000 1.169 278 F HN 0.310 nan 8.300 nan 0.000 0.570 279 A N 0.945 123.838 122.820 0.121 0.000 2.540 279 A HA 0.198 4.519 4.320 0.001 0.000 0.239 279 A C 0.775 178.434 177.584 0.125 0.000 1.061 279 A CA 0.202 52.298 52.037 0.098 0.000 0.758 279 A CB 0.169 19.192 19.000 0.039 0.000 0.991 279 A HN 0.471 nan 8.150 nan 0.000 0.502 280 N N 1.501 120.292 118.700 0.152 0.000 2.530 280 N HA 0.082 4.822 4.740 0.001 0.000 0.273 280 N C 0.181 175.759 175.510 0.114 0.000 1.173 280 N CA 0.127 53.271 53.050 0.157 0.000 0.967 280 N CB 0.773 39.387 38.487 0.211 0.000 1.109 280 N HN 0.706 nan 8.380 nan 0.000 0.453 281 Q N 1.216 121.072 119.800 0.094 0.000 2.149 281 Q HA 0.078 4.418 4.340 0.001 0.000 0.221 281 Q C -0.159 175.881 176.000 0.067 0.000 0.807 281 Q CA -0.317 55.528 55.803 0.070 0.000 1.000 281 Q CB 0.660 29.427 28.738 0.050 0.000 1.157 281 Q HN 0.590 nan 8.270 nan 0.000 0.487 282 D N 1.185 121.634 120.400 0.081 0.000 2.265 282 D HA -0.125 4.515 4.640 0.001 0.000 0.208 282 D C 1.587 177.928 176.300 0.068 0.000 0.977 282 D CA 1.691 55.735 54.000 0.073 0.000 0.871 282 D CB -0.009 40.843 40.800 0.087 0.000 0.925 282 D HN 0.314 nan 8.370 nan 0.000 0.485 283 T N -2.048 112.549 114.554 0.072 0.000 3.214 283 T HA 0.163 4.514 4.350 0.001 0.000 0.264 283 T C 1.529 176.259 174.700 0.049 0.000 1.012 283 T CA -0.396 61.740 62.100 0.061 0.000 0.901 283 T CB -0.030 68.879 68.868 0.068 0.000 1.070 283 T HN -0.149 nan 8.240 nan 0.000 0.561 284 L N 1.884 123.135 121.223 0.045 0.000 2.079 284 L HA 0.009 4.349 4.340 0.001 0.000 0.210 284 L C 1.551 178.439 176.870 0.029 0.000 1.081 284 L CA 1.726 56.588 54.840 0.036 0.000 0.752 284 L CB -0.402 41.675 42.059 0.031 0.000 0.896 284 L HN 0.287 nan 8.230 nan 0.000 0.433 285 D N -1.270 119.148 120.400 0.029 0.000 2.339 285 D HA 0.137 4.777 4.640 0.001 0.000 0.217 285 D C 0.650 176.964 176.300 0.025 0.000 1.050 285 D CA 0.132 54.147 54.000 0.024 0.000 0.856 285 D CB 0.316 41.130 40.800 0.022 0.000 0.922 285 D HN 0.224 nan 8.370 nan 0.000 0.518 286 L N 1.209 122.449 121.223 0.029 0.000 2.399 286 L HA 0.204 4.545 4.340 0.001 0.000 0.266 286 L C 1.166 178.051 176.870 0.025 0.000 1.114 286 L CA -0.521 54.336 54.840 0.028 0.000 0.804 286 L CB 1.096 43.175 42.059 0.033 0.000 1.146 286 L HN -0.060 nan 8.230 nan 0.000 0.451 287 T N -1.472 113.096 114.554 0.022 0.000 2.860 287 T HA 0.071 4.421 4.350 0.001 0.000 0.299 287 T C 1.027 175.741 174.700 0.023 0.000 1.045 287 T CA -0.606 61.506 62.100 0.020 0.000 1.071 287 T CB 1.201 70.079 68.868 0.017 0.000 0.985 287 T HN 0.571 nan 8.240 nan 0.000 0.537 288 R N 0.842 121.355 120.500 0.023 0.000 2.103 288 R HA -0.162 4.179 4.340 0.001 0.000 0.242 288 R C 2.219 178.533 176.300 0.024 0.000 1.142 288 R CA 2.261 58.377 56.100 0.026 0.000 0.960 288 R CB -1.029 29.286 30.300 0.025 0.000 0.858 288 R HN 0.949 nan 8.270 nan 0.000 0.439 289 E N -0.154 120.058 120.200 0.019 0.000 2.072 289 E HA -0.178 4.173 4.350 0.001 0.000 0.191 289 E C 1.705 178.315 176.600 0.016 0.000 0.985 289 E CA 1.426 57.836 56.400 0.016 0.000 0.801 289 E CB -0.004 29.704 29.700 0.013 0.000 0.750 289 E HN 0.510 nan 8.360 nan 0.000 0.452 290 E N 0.328 120.539 120.200 0.018 0.000 2.110 290 E HA -0.226 4.124 4.350 0.001 0.000 0.193 290 E C 1.993 178.606 176.600 0.022 0.000 0.988 290 E CA 1.122 57.533 56.400 0.019 0.000 0.804 290 E CB -0.010 29.702 29.700 0.020 0.000 0.745 290 E HN 0.282 nan 8.360 nan 0.000 0.458 291 E N 0.660 120.875 120.200 0.026 0.000 2.051 291 E HA -0.168 4.182 4.350 0.001 0.000 0.192 291 E C 1.950 178.564 176.600 0.022 0.000 0.991 291 E CA 0.725 57.144 56.400 0.031 0.000 0.799 291 E CB 0.029 29.752 29.700 0.038 0.000 0.748 291 E HN 0.216 nan 8.360 nan 0.000 0.449 292 L N 0.383 121.617 121.223 0.020 0.000 2.362 292 L HA -0.108 4.232 4.340 0.001 0.000 0.219 292 L C 2.523 179.395 176.870 0.003 0.000 1.134 292 L CA 0.476 55.323 54.840 0.012 0.000 0.807 292 L CB -0.211 41.857 42.059 0.015 0.000 0.927 292 L HN 0.155 nan 8.230 nan 0.000 0.447 293 S N 0.219 115.923 115.700 0.007 0.000 2.371 293 S HA -0.103 4.368 4.470 0.001 0.000 0.221 293 S C 1.834 176.435 174.600 0.000 0.000 1.036 293 S CA 0.601 58.803 58.200 0.004 0.000 0.965 293 S CB -0.030 63.175 63.200 0.008 0.000 0.845 293 S HN 0.309 nan 8.310 nan 0.000 0.475 294 L N 1.708 122.934 121.223 0.006 0.000 2.131 294 L HA 0.094 4.435 4.340 0.001 0.000 0.210 294 L C 2.071 178.928 176.870 -0.021 0.000 1.092 294 L CA 1.440 56.283 54.840 0.005 0.000 0.759 294 L CB -0.727 41.346 42.059 0.024 0.000 0.903 294 L HN 0.426 nan 8.230 nan 0.000 0.435 295 L N -0.488 120.718 121.223 -0.028 0.000 2.017 295 L HA -0.241 4.099 4.340 0.001 0.000 0.208 295 L C 2.468 179.295 176.870 -0.071 0.000 1.073 295 L CA 1.846 56.647 54.840 -0.065 0.000 0.745 295 L CB -0.731 41.299 42.059 -0.048 0.000 0.894 295 L HN 0.421 nan 8.230 nan 0.000 0.432 296 Q N -0.916 118.859 119.800 -0.042 0.000 2.135 296 Q HA -0.267 4.074 4.340 0.001 0.000 0.204 296 Q C 2.124 178.101 176.000 -0.037 0.000 0.981 296 Q CA 1.700 57.480 55.803 -0.037 0.000 0.856 296 Q CB -0.128 28.598 28.738 -0.021 0.000 0.902 296 Q HN 0.528 nan 8.270 nan 0.000 0.425 297 E N 1.028 121.209 120.200 -0.030 0.000 2.072 297 E HA -0.122 4.229 4.350 0.001 0.000 0.191 297 E C 1.627 178.206 176.600 -0.034 0.000 0.985 297 E CA 0.978 57.366 56.400 -0.020 0.000 0.801 297 E CB -0.155 29.542 29.700 -0.004 0.000 0.750 297 E HN 0.326 nan 8.360 nan 0.000 0.452 298 I N 0.166 120.691 120.570 -0.075 0.000 2.252 298 I HA -0.244 3.927 4.170 0.001 0.000 0.245 298 I C 2.459 178.492 176.117 -0.140 0.000 1.102 298 I CA 1.057 62.271 61.300 -0.143 0.000 1.385 298 I CB -0.163 37.636 38.000 -0.335 0.000 1.064 298 I HN 0.065 nan 8.210 nan 0.000 0.414 299 R N 0.079 120.504 120.500 -0.126 0.000 2.127 299 R HA -0.166 4.175 4.340 0.001 0.000 0.238 299 R C 2.270 178.542 176.300 -0.045 0.000 1.134 299 R CA 2.058 58.104 56.100 -0.090 0.000 0.975 299 R CB -0.606 29.646 30.300 -0.079 0.000 0.865 299 R HN 0.519 nan 8.270 nan 0.000 0.447 300 T N -2.130 112.404 114.554 -0.034 0.000 3.014 300 T HA -0.033 4.318 4.350 0.001 0.000 0.263 300 T C 1.737 176.437 174.700 -0.001 0.000 1.078 300 T CA 0.874 62.963 62.100 -0.019 0.000 1.135 300 T CB 0.048 68.906 68.868 -0.018 0.000 0.895 300 T HN 0.201 nan 8.240 nan 0.000 0.480 301 S N 0.902 116.610 115.700 0.013 0.000 2.660 301 S HA 0.357 4.828 4.470 0.001 0.000 0.227 301 S C 0.465 175.114 174.600 0.082 0.000 0.948 301 S CA -0.749 57.477 58.200 0.044 0.000 0.948 301 S CB -0.947 62.284 63.200 0.052 0.000 0.779 301 S HN 0.476 nan 8.310 nan 0.000 0.487 302 L N 2.340 123.610 121.223 0.079 0.000 2.456 302 L HA 0.251 4.591 4.340 0.001 0.000 0.272 302 L C 0.560 177.533 176.870 0.172 0.000 1.189 302 L CA -0.876 54.049 54.840 0.141 0.000 0.846 302 L CB 0.141 42.272 42.059 0.120 0.000 1.111 302 L HN 0.400 nan 8.230 nan 0.000 0.475 303 Y N 3.686 124.043 120.300 0.096 0.000 2.717 303 Y HA -0.053 4.497 4.550 0.001 0.000 0.330 303 Y C -0.092 175.878 175.900 0.118 0.000 1.217 303 Y CA 0.288 58.439 58.100 0.085 0.000 1.506 303 Y CB -0.011 38.482 38.460 0.054 0.000 1.268 303 Y HN 0.425 nan 8.280 nan 0.000 0.561 304 H N 8.566 127.207 119.070 -0.714 0.000 2.547 304 H HA 0.370 4.927 4.556 0.001 0.000 0.342 304 H C -2.532 172.264 175.328 -0.887 0.000 1.048 304 H CA -2.298 53.364 56.048 -0.644 0.000 1.204 304 H CB 1.941 31.538 29.762 -0.274 0.000 1.493 304 H HN 0.622 nan 8.280 nan 0.000 0.511 305 P HA 0.057 nan 4.420 nan 0.000 0.274 305 P C -0.691 176.376 177.300 -0.388 0.000 1.237 305 P CA -0.412 62.318 63.100 -0.616 0.000 0.793 305 P CB 1.189 32.704 31.700 -0.309 0.000 0.977 306 S N -0.721 114.883 115.700 -0.160 0.000 2.578 306 S HA 0.284 4.754 4.470 0.001 0.000 0.301 306 S C 0.084 174.660 174.600 -0.040 0.000 1.091 306 S CA -0.723 57.435 58.200 -0.069 0.000 1.032 306 S CB 0.782 63.967 63.200 -0.026 0.000 1.064 306 S HN 0.512 nan 8.310 nan 0.000 0.508 307 T N 4.289 118.832 114.554 -0.018 0.000 2.718 307 T HA 0.099 4.449 4.350 0.001 0.000 0.265 307 T C -1.861 172.836 174.700 -0.005 0.000 1.014 307 T CA -0.428 61.667 62.100 -0.008 0.000 1.172 307 T CB -0.592 68.277 68.868 0.000 0.000 1.007 307 T HN 0.624 nan 8.240 nan 0.000 0.500 308 P HA 0.343 nan 4.420 nan 0.000 0.274 308 P C -2.713 174.589 177.300 0.003 0.000 1.256 308 P CA -1.621 61.480 63.100 0.002 0.000 0.795 308 P CB -0.460 31.242 31.700 0.004 0.000 1.038 309 P HA 0.154 nan 4.420 nan 0.000 0.271 309 P C -0.266 177.038 177.300 0.007 0.000 1.216 309 P CA -0.024 63.080 63.100 0.007 0.000 0.776 309 P CB 0.086 31.791 31.700 0.009 0.000 0.881 310 A N 2.829 125.651 122.820 0.005 0.000 2.507 310 A HA 0.356 4.676 4.320 0.001 0.000 0.235 310 A C 0.835 178.428 177.584 0.015 0.000 1.070 310 A CA 0.073 52.113 52.037 0.005 0.000 0.768 310 A CB -0.496 18.505 19.000 0.001 0.000 1.011 310 A HN 0.642 nan 8.150 nan 0.000 0.502 311 S N 0.829 116.543 115.700 0.022 0.000 2.614 311 S HA 0.253 4.723 4.470 0.001 0.000 0.265 311 S C 1.159 175.778 174.600 0.032 0.000 1.303 311 S CA 0.056 58.274 58.200 0.030 0.000 1.000 311 S CB 0.877 64.101 63.200 0.040 0.000 0.935 311 S HN 1.529 nan 8.310 nan 0.000 0.551 312 S N 0.840 116.560 115.700 0.032 0.000 2.507 312 S HA 0.040 4.511 4.470 0.001 0.000 0.235 312 S C 0.817 175.441 174.600 0.040 0.000 0.988 312 S CA 0.220 58.439 58.200 0.031 0.000 0.944 312 S CB -0.541 62.674 63.200 0.026 0.000 0.762 312 S HN 0.775 nan 8.310 nan 0.000 0.526 313 R N 1.783 122.314 120.500 0.051 0.000 2.718 313 R HA 0.255 4.596 4.340 0.001 0.000 0.307 313 R C -0.725 175.638 176.300 0.105 0.000 1.244 313 R CA -0.062 56.077 56.100 0.066 0.000 1.348 313 R CB 1.067 31.399 30.300 0.053 0.000 1.304 313 R HN 0.459 nan 8.270 nan 0.000 0.663 314 S N 0.211 115.973 115.700 0.103 0.000 2.672 314 S HA 0.550 5.020 4.470 0.001 0.000 0.276 314 S C -0.109 174.613 174.600 0.203 0.000 1.207 314 S CA -0.800 57.478 58.200 0.131 0.000 1.002 314 S CB 1.232 64.454 63.200 0.036 0.000 0.998 314 S HN 0.444 nan 8.310 nan 0.000 0.542 315 W N -0.416 120.887 121.300 0.004 0.000 2.864 315 W HA 0.770 5.431 4.660 0.001 0.000 0.343 315 W C -1.409 175.114 176.519 0.006 0.000 1.109 315 W CA -1.187 56.157 57.345 -0.002 0.000 1.192 315 W CB 0.803 30.253 29.460 -0.016 0.000 1.426 315 W HN 0.552 nan 8.180 nan 0.000 0.529 316 S N 3.343 118.984 115.700 -0.099 0.000 2.521 316 S HA 0.559 5.029 4.470 0.001 0.000 0.295 316 S C -2.373 172.164 174.600 -0.105 0.000 1.098 316 S CA -1.029 56.990 58.200 -0.302 0.000 0.999 316 S CB 2.161 65.273 63.200 -0.147 0.000 1.034 316 S HN 0.242 nan 8.310 nan 0.000 0.483 317 P HA 0.333 nan 4.420 nan 0.000 0.275 317 P C -1.177 176.166 177.300 0.070 0.000 1.227 317 P CA -0.290 62.849 63.100 0.065 0.000 0.781 317 P CB 0.645 32.340 31.700 -0.008 0.000 0.906 318 V N 3.521 123.506 119.914 0.118 0.000 2.709 318 V HA 0.125 4.246 4.120 0.001 0.000 0.308 318 V C 0.273 176.411 176.094 0.073 0.000 1.062 318 V CA -1.017 61.328 62.300 0.076 0.000 0.901 318 V CB 2.393 34.261 31.823 0.074 0.000 1.003 318 V HN 0.314 nan 8.190 nan 0.000 0.425 319 V N 4.563 124.508 119.914 0.051 0.000 2.644 319 V HA 0.306 4.426 4.120 0.001 0.000 0.305 319 V C 1.579 177.699 176.094 0.044 0.000 1.053 319 V CA 1.841 64.168 62.300 0.046 0.000 1.186 319 V CB -0.007 31.836 31.823 0.033 0.000 0.895 319 V HN 1.403 nan 8.190 nan 0.000 0.490 320 G N 2.876 111.702 108.800 0.044 0.000 2.225 320 G HA2 -0.303 3.657 3.960 0.001 0.000 0.254 320 G HA3 -0.303 3.657 3.960 0.001 0.000 0.254 320 G C 0.375 175.297 174.900 0.037 0.000 0.988 320 G CA 0.454 45.576 45.100 0.036 0.000 0.625 320 G HN 0.873 nan 8.290 nan 0.000 0.527 321 Q N 0.412 120.242 119.800 0.050 0.000 2.349 321 Q HA 0.432 4.773 4.340 0.001 0.000 0.287 321 Q C 0.476 176.494 176.000 0.030 0.000 1.044 321 Q CA -0.147 55.683 55.803 0.045 0.000 0.918 321 Q CB 0.203 28.993 28.738 0.087 0.000 1.242 321 Q HN 0.471 nan 8.270 nan 0.000 0.405 322 L N 5.190 126.411 121.223 -0.004 0.000 2.319 322 L HA 0.347 4.688 4.340 0.001 0.000 0.280 322 L C -0.217 176.612 176.870 -0.068 0.000 1.099 322 L CA -0.538 54.287 54.840 -0.024 0.000 0.828 322 L CB 0.632 42.668 42.059 -0.038 0.000 1.150 322 L HN 0.511 nan 8.230 nan 0.000 0.442 323 V N 1.088 120.976 119.914 -0.043 0.000 3.130 323 V HA 0.620 4.741 4.120 0.001 0.000 0.310 323 V C -0.988 175.086 176.094 -0.033 0.000 1.158 323 V CA -0.860 61.387 62.300 -0.089 0.000 1.029 323 V CB 2.163 34.001 31.823 0.025 0.000 1.057 323 V HN 0.761 nan 8.190 nan 0.000 0.436 324 Q N 0.673 120.442 119.800 -0.051 0.000 2.337 324 Q HA 0.480 4.821 4.340 0.001 0.000 0.270 324 Q C -1.083 175.097 176.000 0.300 0.000 1.043 324 Q CA -0.439 55.416 55.803 0.085 0.000 0.794 324 Q CB 3.014 31.749 28.738 -0.004 0.000 1.281 324 Q HN 0.883 nan 8.270 nan 0.000 0.446 325 E N 2.309 122.723 120.200 0.356 0.000 2.313 325 E HA 0.117 4.467 4.350 0.001 0.000 0.276 325 E C -0.603 176.263 176.600 0.443 0.000 1.031 325 E CA -0.415 56.231 56.400 0.410 0.000 0.857 325 E CB 0.924 30.824 29.700 0.334 0.000 1.040 325 E HN 0.361 nan 8.360 nan 0.000 0.408 326 R N 3.264 123.905 120.500 0.234 0.000 2.522 326 R HA 0.051 4.392 4.340 0.001 0.000 0.284 326 R C -0.655 175.459 176.300 -0.310 0.000 1.032 326 R CA -0.408 55.473 56.100 -0.365 0.000 1.049 326 R CB 0.509 30.495 30.300 -0.523 0.000 0.956 326 R HN 0.311 nan 8.270 nan 0.000 0.422 327 V N 5.205 124.770 119.914 -0.582 0.000 2.655 327 V HA -0.034 4.086 4.120 0.001 0.000 0.300 327 V C 1.407 177.266 176.094 -0.392 0.000 1.044 327 V CA 0.760 62.719 62.300 -0.568 0.000 1.095 327 V CB 0.912 32.371 31.823 -0.607 0.000 0.952 327 V HN 1.063 nan 8.190 nan 0.000 0.485 328 A N 4.878 127.499 122.820 -0.332 0.000 1.840 328 A HA 0.168 4.488 4.320 0.001 0.000 0.214 328 A C 1.678 179.010 177.584 -0.420 0.000 1.198 328 A CA 1.542 53.231 52.037 -0.580 0.000 0.608 328 A CB -0.228 18.243 19.000 -0.882 0.000 0.839 328 A HN 1.045 nan 8.150 nan 0.000 0.443 329 R N 1.175 121.516 120.500 -0.265 0.000 2.587 329 R HA 0.547 4.888 4.340 0.001 0.000 0.283 329 R C -2.902 173.314 176.300 -0.141 0.000 1.472 329 R CA -1.404 54.593 56.100 -0.171 0.000 1.578 329 R CB -0.905 29.335 30.300 -0.100 0.000 1.130 329 R HN 0.548 nan 8.270 nan 0.000 0.602 330 P HA 0.445 nan 4.420 nan 0.000 0.281 330 P C -0.108 177.129 177.300 -0.106 0.000 1.252 330 P CA -0.170 62.837 63.100 -0.156 0.000 0.778 330 P CB 1.700 33.279 31.700 -0.202 0.000 0.895 331 A N 2.976 125.747 122.820 -0.081 0.000 2.406 331 A HA 0.217 4.537 4.320 0.001 0.000 0.243 331 A C 0.768 178.319 177.584 -0.056 0.000 1.082 331 A CA -0.229 51.774 52.037 -0.057 0.000 0.786 331 A CB -0.295 18.681 19.000 -0.041 0.000 1.029 331 A HN 0.579 nan 8.150 nan 0.000 0.495 332 S N -0.004 115.670 115.700 -0.042 0.000 2.575 332 S HA 0.214 4.684 4.470 0.001 0.000 0.295 332 S C 0.754 175.333 174.600 -0.036 0.000 1.267 332 S CA 0.556 58.734 58.200 -0.037 0.000 1.074 332 S CB -0.911 62.272 63.200 -0.028 0.000 0.829 332 S HN 1.158 nan 8.310 nan 0.000 0.497 333 L N 2.174 123.375 121.223 -0.037 0.000 4.089 333 L HA -0.202 4.139 4.340 0.001 0.000 0.408 333 L C 0.141 176.988 176.870 -0.038 0.000 1.184 333 L CA 0.408 55.228 54.840 -0.033 0.000 0.947 333 L CB -1.285 40.759 42.059 -0.025 0.000 2.066 333 L HN 0.591 nan 8.230 nan 0.000 0.851 334 R N -0.395 120.074 120.500 -0.050 0.000 2.832 334 R HA 0.661 5.002 4.340 0.001 0.000 0.271 334 R C -2.209 174.047 176.300 -0.074 0.000 0.996 334 R CA -2.144 53.921 56.100 -0.057 0.000 0.977 334 R CB 0.530 30.793 30.300 -0.061 0.000 1.168 334 R HN -0.244 nan 8.270 nan 0.000 0.482 335 P HA 0.183 nan 4.420 nan 0.000 0.269 335 P C 0.305 177.513 177.300 -0.153 0.000 1.209 335 P CA -0.163 62.898 63.100 -0.065 0.000 0.776 335 P CB 0.672 32.353 31.700 -0.032 0.000 0.876 336 R N 0.457 120.846 120.500 -0.184 0.000 2.300 336 R HA 0.183 4.523 4.340 0.001 0.000 0.199 336 R C -0.519 175.334 176.300 -0.745 0.000 0.920 336 R CA 0.253 56.078 56.100 -0.458 0.000 1.046 336 R CB -0.115 29.894 30.300 -0.485 0.000 0.984 336 R HN 0.544 nan 8.270 nan 0.000 0.493 337 W N -0.220 120.964 121.300 -0.193 0.000 2.736 337 W HA 0.389 5.050 4.660 0.001 0.000 0.335 337 W C 0.316 176.674 176.519 -0.269 0.000 1.059 337 W CA -0.874 56.346 57.345 -0.208 0.000 1.226 337 W CB 0.697 30.092 29.460 -0.109 0.000 1.416 337 W HN -0.054 nan 8.180 nan 0.000 0.505 338 H N 1.249 120.380 119.070 0.101 0.000 2.660 338 H HA 0.184 4.740 4.556 0.001 0.000 0.374 338 H C 0.209 175.550 175.328 0.022 0.000 1.291 338 H CA -0.057 55.959 56.048 -0.053 0.000 1.437 338 H CB 0.673 30.285 29.762 -0.249 0.000 1.509 338 H HN 0.176 nan 8.280 nan 0.000 0.614 339 K N 1.448 121.933 120.400 0.143 0.000 2.336 339 K HA 0.073 4.393 4.320 0.001 0.000 0.262 339 K C -2.201 174.453 176.600 0.089 0.000 0.992 339 K CA -1.145 55.200 56.287 0.096 0.000 0.927 339 K CB -0.288 32.266 32.500 0.089 0.000 0.956 339 K HN 0.343 nan 8.250 nan 0.000 0.495 340 P HA -0.051 nan 4.420 nan 0.000 0.266 340 P C -0.958 176.373 177.300 0.052 0.000 1.195 340 P CA 0.197 63.315 63.100 0.029 0.000 0.768 340 P CB 0.825 32.525 31.700 -0.000 0.000 0.838 341 S N 0.476 116.208 115.700 0.053 0.000 2.685 341 S HA 0.756 5.227 4.470 0.001 0.000 0.282 341 S C -0.888 173.743 174.600 0.052 0.000 1.159 341 S CA -0.719 57.519 58.200 0.063 0.000 0.833 341 S CB 1.191 64.447 63.200 0.093 0.000 1.151 341 S HN 0.284 nan 8.310 nan 0.000 0.485 342 T N 1.107 115.693 114.554 0.054 0.000 2.856 342 T HA 0.544 4.894 4.350 0.001 0.000 0.283 342 T C -0.436 174.301 174.700 0.061 0.000 1.008 342 T CA -0.637 61.492 62.100 0.049 0.000 0.997 342 T CB 1.432 70.323 68.868 0.037 0.000 0.992 342 T HN 0.573 nan 8.240 nan 0.000 0.454 343 V N 4.716 124.671 119.914 0.069 0.000 2.397 343 V HA 0.087 4.207 4.120 0.001 0.000 0.262 343 V C 1.348 177.476 176.094 0.056 0.000 1.047 343 V CA 0.142 62.488 62.300 0.076 0.000 1.003 343 V CB -0.549 31.331 31.823 0.095 0.000 1.037 343 V HN 0.806 nan 8.190 nan 0.000 0.480 344 L N 3.234 124.487 121.223 0.050 0.000 2.034 344 L HA 0.136 4.477 4.340 0.001 0.000 0.203 344 L C 1.242 178.134 176.870 0.037 0.000 1.074 344 L CA 1.269 56.132 54.840 0.039 0.000 0.748 344 L CB -0.053 42.027 42.059 0.035 0.000 0.905 344 L HN 0.491 nan 8.230 nan 0.000 0.439 345 K N -0.246 120.177 120.400 0.039 0.000 2.427 345 K HA 0.392 4.713 4.320 0.001 0.000 0.252 345 K C -1.312 175.309 176.600 0.035 0.000 0.931 345 K CA -0.544 55.763 56.287 0.033 0.000 0.793 345 K CB 2.538 35.056 32.500 0.030 0.000 1.211 345 K HN -0.292 nan 8.250 nan 0.000 0.426 346 V N 6.939 126.870 119.914 0.028 0.000 2.299 346 V HA 0.077 4.198 4.120 0.001 0.000 0.255 346 V C 1.384 177.487 176.094 0.015 0.000 1.100 346 V CA -0.150 62.161 62.300 0.019 0.000 0.938 346 V CB 0.217 32.047 31.823 0.011 0.000 1.139 346 V HN 0.836 nan 8.190 nan 0.000 0.490 347 L N 3.039 124.273 121.223 0.019 0.000 2.046 347 L HA -0.070 4.270 4.340 0.001 0.000 0.208 347 L C 1.001 177.880 176.870 0.015 0.000 1.077 347 L CA 1.343 56.196 54.840 0.021 0.000 0.747 347 L CB -0.307 41.770 42.059 0.031 0.000 0.896 347 L HN 0.920 nan 8.230 nan 0.000 0.432 348 N N -3.859 114.844 118.700 0.005 0.000 3.116 348 N HA 0.219 4.959 4.740 0.001 0.000 0.244 348 N C -2.627 172.867 175.510 -0.028 0.000 1.485 348 N CA -1.549 51.498 53.050 -0.004 0.000 0.884 348 N CB 0.462 38.954 38.487 0.007 0.000 1.415 348 N HN -0.396 nan 8.380 nan 0.000 0.524 349 P HA 0.043 nan 4.420 nan 0.000 0.231 349 P C 0.146 177.373 177.300 -0.121 0.000 1.158 349 P CA 0.865 63.918 63.100 -0.077 0.000 0.763 349 P CB 0.190 31.850 31.700 -0.068 0.000 0.805 350 R N -1.887 118.561 120.500 -0.086 0.000 2.509 350 R HA 0.264 4.605 4.340 0.001 0.000 0.297 350 R C -0.152 176.098 176.300 -0.082 0.000 0.951 350 R CA 0.385 56.425 56.100 -0.100 0.000 1.103 350 R CB 0.615 30.884 30.300 -0.052 0.000 1.283 350 R HN 0.125 nan 8.270 nan 0.000 0.534 351 T N 0.884 115.408 114.554 -0.050 0.000 2.971 351 T HA 0.447 4.798 4.350 0.001 0.000 0.304 351 T C -0.485 174.216 174.700 0.002 0.000 1.038 351 T CA -0.693 61.395 62.100 -0.020 0.000 1.007 351 T CB 2.490 71.362 68.868 0.007 0.000 1.055 351 T HN 0.011 nan 8.240 nan 0.000 0.451 352 V N -0.172 119.757 119.914 0.025 0.000 3.130 352 V HA 0.945 5.065 4.120 0.001 0.000 0.310 352 V C -1.132 174.997 176.094 0.057 0.000 1.158 352 V CA -1.018 61.309 62.300 0.044 0.000 1.029 352 V CB 1.949 33.810 31.823 0.063 0.000 1.057 352 V HN 0.675 nan 8.190 nan 0.000 0.436 353 V N 3.817 123.764 119.914 0.056 0.000 2.435 353 V HA 0.629 4.750 4.120 0.001 0.000 0.290 353 V C 0.067 176.199 176.094 0.063 0.000 1.030 353 V CA -0.262 62.072 62.300 0.057 0.000 0.881 353 V CB 1.054 32.904 31.823 0.045 0.000 0.983 353 V HN 0.978 nan 8.190 nan 0.000 0.445 354 I N 2.547 123.159 120.570 0.069 0.000 2.740 354 I HA 0.709 4.880 4.170 0.001 0.000 0.303 354 I C -0.926 175.224 176.117 0.056 0.000 1.044 354 I CA -1.193 60.151 61.300 0.073 0.000 1.064 354 I CB 2.049 40.108 38.000 0.098 0.000 1.249 354 I HN 0.476 nan 8.210 nan 0.000 0.433 355 L N 5.055 126.308 121.223 0.050 0.000 2.255 355 L HA 0.394 4.735 4.340 0.001 0.000 0.289 355 L C 0.316 177.214 176.870 0.047 0.000 1.046 355 L CA 0.400 55.262 54.840 0.036 0.000 0.816 355 L CB 0.430 42.507 42.059 0.029 0.000 1.197 355 L HN 0.853 nan 8.230 nan 0.000 0.427 356 D N 2.631 123.054 120.400 0.038 0.000 2.652 356 D HA -0.019 4.621 4.640 0.001 0.000 0.261 356 D C 0.941 177.337 176.300 0.159 0.000 1.024 356 D CA 1.539 55.588 54.000 0.081 0.000 0.958 356 D CB -0.021 40.811 40.800 0.054 0.000 1.113 356 D HN 0.809 nan 8.370 nan 0.000 0.471 357 H N -1.687 117.356 119.070 -0.044 0.000 1.871 357 H HA 0.039 4.596 4.556 0.001 0.000 0.123 357 H C 0.134 175.435 175.328 -0.044 0.000 0.996 357 H CA -0.041 55.977 56.048 -0.049 0.000 0.450 357 H CB -0.892 28.811 29.762 -0.098 0.000 0.548 357 H HN 0.231 nan 8.280 nan 0.000 0.257 358 L N 0.999 121.994 121.223 -0.381 0.000 2.749 358 L HA 0.468 4.808 4.340 0.001 0.000 0.242 358 L C 0.844 177.633 176.870 -0.135 0.000 1.103 358 L CA 0.733 55.391 54.840 -0.303 0.000 0.906 358 L CB 1.346 43.159 42.059 -0.410 0.000 1.228 358 L HN 0.354 nan 8.230 nan 0.000 0.517 359 G N 0.230 108.973 108.800 -0.094 0.000 2.782 359 G HA2 0.487 4.448 3.960 0.001 0.000 0.289 359 G HA3 0.487 4.448 3.960 0.001 0.000 0.289 359 G C -1.166 173.698 174.900 -0.059 0.000 1.463 359 G CA -0.274 44.775 45.100 -0.086 0.000 1.019 359 G HN -0.094 nan 8.290 nan 0.000 0.536 360 N N 0.762 119.420 118.700 -0.070 0.000 2.453 360 N HA 0.382 5.122 4.740 0.001 0.000 0.290 360 N C -0.706 174.793 175.510 -0.019 0.000 1.250 360 N CA -0.997 52.025 53.050 -0.046 0.000 0.815 360 N CB 1.003 39.452 38.487 -0.062 0.000 1.381 360 N HN 0.285 nan 8.380 nan 0.000 0.510 361 N N 0.440 119.137 118.700 -0.005 0.000 2.497 361 N HA 0.268 5.009 4.740 0.001 0.000 0.271 361 N C -0.543 174.977 175.510 0.016 0.000 1.142 361 N CA 0.154 53.211 53.050 0.012 0.000 0.965 361 N CB 0.659 39.155 38.487 0.015 0.000 1.077 361 N HN 0.202 nan 8.380 nan 0.000 0.462 362 R N 0.747 121.267 120.500 0.034 0.000 2.621 362 R HA 0.441 4.782 4.340 0.001 0.000 0.292 362 R C -0.819 175.517 176.300 0.060 0.000 0.969 362 R CA -0.702 55.426 56.100 0.047 0.000 0.887 362 R CB 1.681 32.020 30.300 0.065 0.000 1.180 362 R HN 0.418 nan 8.270 nan 0.000 0.450 363 T N 2.208 116.796 114.554 0.058 0.000 2.767 363 T HA 0.411 4.761 4.350 0.001 0.000 0.288 363 T C -0.490 174.255 174.700 0.074 0.000 0.963 363 T CA -0.393 61.746 62.100 0.064 0.000 1.019 363 T CB 1.252 70.158 68.868 0.062 0.000 0.923 363 T HN 0.111 nan 8.240 nan 0.000 0.468 364 V N 2.214 122.172 119.914 0.074 0.000 2.971 364 V HA 0.564 4.684 4.120 0.001 0.000 0.309 364 V C -0.068 176.049 176.094 0.038 0.000 1.130 364 V CA -0.900 61.451 62.300 0.086 0.000 0.964 364 V CB 2.580 34.478 31.823 0.124 0.000 1.029 364 V HN 0.906 nan 8.190 nan 0.000 0.427 365 S N 3.464 119.156 115.700 -0.014 0.000 2.565 365 S HA 0.310 4.781 4.470 0.001 0.000 0.274 365 S C 1.183 175.768 174.600 -0.025 0.000 1.309 365 S CA -0.289 57.814 58.200 -0.161 0.000 1.043 365 S CB 0.695 63.537 63.200 -0.596 0.000 0.939 365 S HN 0.722 nan 8.310 nan 0.000 0.504 366 I N 2.560 123.103 120.570 -0.046 0.000 2.423 366 I HA -0.156 4.015 4.170 0.001 0.000 0.254 366 I C 0.969 177.195 176.117 0.181 0.000 1.151 366 I CA 1.446 62.765 61.300 0.031 0.000 1.421 366 I CB -0.158 37.731 38.000 -0.184 0.000 1.079 366 I HN 0.692 nan 8.210 nan 0.000 0.431 367 D N 0.974 121.451 120.400 0.127 0.000 2.310 367 D HA -0.113 4.528 4.640 0.001 0.000 0.212 367 D C 1.033 177.509 176.300 0.294 0.000 0.965 367 D CA 0.814 54.961 54.000 0.246 0.000 0.879 367 D CB -0.240 40.755 40.800 0.326 0.000 0.921 367 D HN 0.381 nan 8.370 nan 0.000 0.510 368 N N 0.111 118.970 118.700 0.266 0.000 2.279 368 N HA 0.149 4.889 4.740 0.001 0.000 0.226 368 N C -0.279 175.473 175.510 0.403 0.000 1.126 368 N CA 0.047 53.266 53.050 0.283 0.000 0.846 368 N CB 1.155 39.779 38.487 0.228 0.000 1.050 368 N HN 0.190 nan 8.380 nan 0.000 0.502 369 L N 0.726 122.236 121.223 0.478 0.000 2.370 369 L HA 0.472 4.812 4.340 0.001 0.000 0.266 369 L C -0.272 176.795 176.870 0.328 0.000 1.002 369 L CA -0.950 54.176 54.840 0.476 0.000 0.818 369 L CB 2.314 44.670 42.059 0.496 0.000 1.325 369 L HN -0.022 nan 8.230 nan 0.000 0.418 370 K N 1.606 121.893 120.400 -0.187 0.000 2.318 370 K HA 0.666 4.987 4.320 0.001 0.000 0.249 370 K C -2.866 173.218 176.600 -0.860 0.000 0.942 370 K CA -1.981 53.893 56.287 -0.688 0.000 0.808 370 K CB 1.965 33.843 32.500 -1.038 0.000 1.189 370 K HN 0.114 nan 8.250 nan 0.000 0.428 371 P HA 0.027 nan 4.420 nan 0.000 0.282 371 P C -0.615 176.343 177.300 -0.571 0.000 1.262 371 P CA -0.176 62.390 63.100 -0.890 0.000 0.773 371 P CB 0.744 31.876 31.700 -0.945 0.000 0.879 372 T N 2.584 116.904 114.554 -0.390 0.000 2.891 372 T HA 0.028 4.378 4.350 0.001 0.000 0.296 372 T C 0.856 175.371 174.700 -0.308 0.000 1.025 372 T CA 0.664 62.580 62.100 -0.306 0.000 1.149 372 T CB -0.229 68.528 68.868 -0.185 0.000 1.007 372 T HN 0.301 nan 8.240 nan 0.000 0.528 373 S N 2.585 118.070 115.700 -0.358 0.000 2.592 373 S HA 0.170 4.641 4.470 0.001 0.000 0.271 373 S C 0.687 175.020 174.600 -0.445 0.000 1.326 373 S CA -0.613 57.264 58.200 -0.539 0.000 1.024 373 S CB 0.140 62.864 63.200 -0.794 0.000 0.921 373 S HN 0.980 nan 8.310 nan 0.000 0.527 374 H N 0.317 119.329 119.070 -0.097 0.000 3.080 374 H HA -0.174 4.382 4.556 0.001 0.000 0.254 374 H C 0.267 175.555 175.328 -0.066 0.000 1.179 374 H CA 0.958 56.961 56.048 -0.075 0.000 1.144 374 H CB -2.308 27.408 29.762 -0.076 0.000 1.261 374 H HN 0.840 nan 8.280 nan 0.000 0.333 375 Q N 0.000 119.785 119.800 -0.025 0.000 2.315 375 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 375 Q CA 0.000 55.788 55.803 -0.025 0.000 1.022 375 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 375 Q HN 0.000 nan 8.270 nan 0.000 0.481